Comparative Study of Three Methods of Calculating Atomic Charge in a Molecule Wanda Lew Heather...
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Transcript of Comparative Study of Three Methods of Calculating Atomic Charge in a Molecule Wanda Lew Heather...
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Comparative Study of Three Methods of Calculating Atomic Charge in a MoleculeWanda Lew Heather Harding Sharam Emami Shungo MiyabeSan Francisco State University
Tomekia SimeonJackson State University
Source of Wisdom: Sergio Aragon
January 16, 2004
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Why is assigning charges to various atoms of a molecule of interest?Assigning charge to various atoms allows:
Prediction of reactive sites in a molecule
Charge distribution determines all molecular properties
Andrew S. IchimuraSFSU presentation 9/26/03
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Why isnt there just one best method that everyone uses to calculate atomic charge?No concensus on what criteria to use to judge which method is better i.e. Do we arbitrarily say that if a method is basis set independent it is better?*Or is the better method one thats able to account for anticipated changes in charge distribution after various perturbations to the molecule such as: varying dihedral angles* in a molecule
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We Decided to Examine Three Methods for Assigning Charges to Atoms in a Molecule
Population Analysis (R.S. Mulliken, 1955)
Atoms in Molecule (R.W.F. Bader, 1965)
Electrostatic Potential (Merz-Sing-Kollman)
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What is Population Analysis?This method was proposed by R.S. Mulliken Sample Molecule: A-BTo assign charge on atom A, uses a molecular orbital function represented by a linear combination of the atomic orbitalsYMO=CAYA + CBYB N=N(CA 2 + 2CACBSAB+ CB 2 )Mulliken Charge on Atom A would be: QA=N(CA2 + CACBSAB)Weaknesses: Divides overlap term symmetricallyAtomic orbital term CA2 assigned to atom even if the charge on that atom is polarized/diffuse enough to bleed some e- density into neighboring atom
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Electrostatic PotentialAbility to compute the degree to which a positive or negative test charge is attracted to or repelled by the molecule that is being represented by the multipole expansion.
ESP is directly calculated from the electron density using a many electron wavefunction and point charges of the nuclei.
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Electrostatic potential is both a molecular property and a spatial property.
It depends on what charges exist in the molecule and how they there are distributed.
The electrostatic potential created by a system of charges at a particular point in space, (x, y, z), is equal to the change in potential energy that occurs when a +1 ion is introduced at this point.
It also depends on what point (x, y, z) we choose to investigate. If we select a point where the +1 charge is attracted by the molecule, the potential will be negative at this point.
On the other hand, if we select a point where the +1 charge is repelled, the potential will be positive.
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AIM Let (r) be the electron density
Gradient of (r) is a vector that points in the direction of maximum increase in the density. One makes an infinitesimal step in this direction and then recalculates the gradient to obtain the new direction. By continued repetition of this process, one traces out a trajectory of (r).
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AIM (cont.)
A gradient vector map generated for ethene:
Since the density exhibits a maximum at the position of each nucleus, sets of trajectories terminate at each nucleus. The nuclei are the attractors of the gradient vector field of the electron density.
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AIM (cont.)The molecule is disjointly and exhaustively partitioned into basins, a basin being the region of space traversed by the trajectories terminating at a given nucleus or attractor.
An atom is defined as the union of an attractor and its basin
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Comparison of 3 Ways to Calculate Charge on Atom in a Molecule (MUL, AIM, ESP) Using 7 Different MoleculesMolecules Studied: Urea, Proprionitrile, 1,2-difluoroethane, Glycine, Serine, Propylaldehyde, propane, propanol Calculation Methods Used: Hartree-Fock (HF) Density Functional (DFT, specifically B3LYP)Criteria used to evaluate quality of method:i. independence of basis set (STO-3g, 321g, 631g, 6311g, 6311g*, 6311g**)ii. How charge on atom changes with change in dihedral anglesAndrew S. IchimuraSFSU presentation 9/26/03
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Basis Set Dependence of MUL, AIM and ESP HF MethodUrea12438675
Chart1
-0.334-0.67-0.621-0.574
0.4251.1420.990.981
-0.449-0.944-0.953-0.923
-0.449-0.944-0.953-0.923
0.1960.3420.3730.346
0.2080.3660.3950.373
0.1960.3420.3730.346
0.2080.3660.3950.373
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry
urea
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419
c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254
n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445
n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445
h50.1960.3420.3730.34650.1980.310.3150.350.3430.232
h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295
h70.1960.3420.3730.34670.1980.310.3150.350.3430.232
h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17
c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817
n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116
n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116
h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38
h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409
h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38
h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667
c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118
n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11
n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11
h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449
h60.3250.4420.470.46960.3270.430.440.4640.4650.435
h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449
h80.3250.4420.470.46980.3270.430.440.4640.4650.435
45Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374
c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108
n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352
n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329
h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221
h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263
h70.1770.3130.3340.310.1850.2850.2870.3010.30.204
h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156
c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732
n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063
n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008
h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368
h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394
h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345
h80.2970.3740.3780.370.310.3640.3470.3520.3530.382
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592
c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936
n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029
n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892
h50.3620.4720.5030.4870.3530.4620.460.470.470.422
h60.350.4660.50.4850.3460.4610.4580.470.4710.423
h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361
h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371
90Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384
c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145
n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588
n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635
h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372
h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372
h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346
h80.1760.3270.3510.340.1830.3060.340.3670.3710.371
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97
c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336
n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935
n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841
h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379
h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374
h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325
h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685
c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119
n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016
n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101
h50.3440.4550.480.460.3470.4330.460.4350.4340.434
h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422
h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405
h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421
135degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372
c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102
n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36
n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36
h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237
h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262
h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259
h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159
c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737
n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066
n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041
h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377
h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393
h70.30.3780.3840.3750.3130.370.350.3560.3570.384
h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605
c21.0261.2371.3191.230.8321.071.0391.0981.0960.927
n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955
n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938
h50.3580.4640.4930.4730.3490.4510.4440.450.450.403
h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397
h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383
h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389
Mulliken- HF6311g
04590135
1-0.574-0.537-0.523-0.542
20.9810.8740.8160.862
3-0.923-0.854-0.839-0.845
4-0.923-0.821-0.841-0.841
50.3460.3290.3620.338
60.3730.3550.3540.351
70.3460.310.3310.345
80.3730.3450.340.333
AIM -HF6311g
04590135
1-1.123-1.107-1.109-1.111
21.7341.6261.6061.629
3-1.1-1.03-1.071-1.029
4-1.1-0.956-0.914-0.994
50.3830.3650.4020.375
60.4080.390.3940.387
70.3830.3360.3410.375
80.4080.370.3430.363
esp -HF6311g
04590135
1-0.78-0.729-0.747-0.736
21.3141.2491.2321.23
3-1.215-1.244-1.11-1.178
4-1.215-1.12-1.135-1.156
50.480.4870.460.473
60.4690.4850.4440.461
70.480.4290.4170.446
80.4690.4430.4380.461
Mulliken- blyp6311g
04590135
1-0.422-0.392-0.523-0.396
20.7030.5890.8160.578
3-0.795-0.728-0.839-0.72
4-0.795-0.706-0.841-0.722
50.3150.3030.3620.311
60.340.3270.3540.323
70.3150.2870.3310.319
80.340.3210.340.307
AIM -blyp6311g
04590135
1-0.979-0.963-1.109-0.967
21.4271.3481.6061.351
3-0.957-0.904-1.071-0.905
4-0.957-0.849-0.914-0.882
50.3520.3380.4020.348
60.3780.3630.3940.361
70.3520.3130.3410.35
80.3780.3470.3430.337
esp -blyp6311g
04590135
1-0.676-0.631-0.747-0.638
21.111.0581.2321.039
3-1.1-1.141-1.11-1.071
4-1.1-1.026-1.135-1.061
50.4510.460.460.444
60.440.4580.4440.433
70.4510.4050.4170.421
80.440.4180.4380.434
urea
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken Charge with Varying Dihedral via HF6311g
ethyl formate
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Urea AIM Charge (HF 6311g) with Varied Dihedral Angle
CN
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (HF6311g) with Varied Dihedral Angle
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea AIM Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea AIM Charge with DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Mulliken Charge with DFT Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea ESP Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143
o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-0.368-0.304
o3-0.267-0.692-0.699-0.6153-0.191-0.472-0.43-0.204-0.167-0.1
h40.0720.2330.2060.18240.0780.1520.170.1970.2060.134
c50.016-0.1030.009-0.0195-0.043-0.034-0.125-0.261-0.35-0.209
c6-0.183-0.613-0.458-0.4986-0.234-0.411-0.523-0.784-0.836-0.485
h70.0740.2260.1780.18670.0910.1580.1930.2370.2530.158
h80.070.2060.1590.17180.0880.1430.1810.2250.2170.141
h90.0730.2290.1890.18890.0940.1670.1990.2430.2790.183
h100.0730.2290.1890.188100.0940.1670.1990.2430.2790.183
h110.0740.2260.1780.186110.0910.1580.1930.2370.2530.158
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c11.61.4131.5031.46211.451.3041.211.2151.2151.55
o2-1.048-1.037-1.111-1.0842-0.997-1.003-0.938-0.949-0.949-1.136
o3-1.043-1.052-1.064-1.0743-0.944-0.902-0.887-0.889-0.889-1.051
h4-0.0320.0810.0770.0984-0.010.0790.0950.0990.0990.062
c50.5470.4350.4820.44850.4510.3750.3450.3390.340.435
c60.2460.0450.1090.04860.1530.04-0.019-0.019-0.0190.055
h7-0.0530.02-0.0050.0157-0.0230.0140.0320.0340.0340.007
h8-0.0580.005-0.0180.0028-0.0250.0070.0240.0260.0260.001
h9-0.0590.030.010.039-0.0210.0310.0480.0510.0510.03
h10-0.0590.030.010.0310-0.0210.0310.0480.0510.050.03
h11-0.0530.02-0.0050.01511-0.0230.0140.0320.0340.0330.007
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.6720.880.9910.99310.510.8130.8340.8960.8950.731
o2-0.438-0.629-0.697-0.6972-0.378-0.584-0.598-0.634-0.634-0.57
o3-0.42-0.609-0.689-0.6823-0.324-0.566-0.582-0.615-0.614-0.504
h4-0.066-0.024-0.034-0.0364-0.045-0.04-0.037-0.049-0.049-0.015
c50.2530.3880.4390.44250.2140.3780.4040.4250.4230.382
c6-0.437-0.529-0.472-0.4496-0.481-0.439-0.449-0.46-0.456-0.45
h70.1310.160.1460.13970.1440.1380.1380.1420.1410.137
h80.1060.1240.1030.09780.1230.0990.10.10.0990.103
h90.0340.040.0340.02890.0460.0320.0260.0260.0260.025
h100.0340.040.0330.028100.0460.0320.0260.0260.0260.025
h110.1310.160.1460.139110.1440.1380.1380.1420.1410.137
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate Mulliken Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate Mulliken Charges via DFT Methods at Optimized Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate AIM Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate AIM Charges via DFT Methods at Optimized Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate ESP Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate ESP Charges via DFT Methods at Optimized Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-0.2-0.514-0.332-0.2111-0.201-0.262-0.112-0.213-0.203-0.305
c20.0690.3420.1420.03420.0750.115-0.0050.2080.1650.038
c3-0.101-0.473-0.332-0.3763-0.144-0.304-0.427-0.604-0.548-0.053
h40.0910.2720.220.2340.110.1890.2320.2760.2740.164
h50.0910.2720.220.2350.110.1890.2320.2760.2740.164
c6-0.165-0.57-0.448-0.4746-0.217-0.402-0.507-0.65-0.684-0.469
h70.0720.2270.1810.1970.090.1620.1980.2360.2320.152
h80.0720.2270.1810.1980.090.1620.1980.2360.2320.152
h90.070.2180.1740.18690.0880.1520.1920.2350.2570.157
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-1.15-1.01-1.106-0.9981-1.122-1.023-0.838-0.857-0.857-1.124
c20.7370.6380.7660.64220.7530.7290.5530.5650.5650.838
c30.3260.1350.1860.16230.2260.1210.0790.080.080.104
h4-0.0140.0630.0290.04940.0160.0440.0620.0640.0640.047
h5-0.0140.0630.0290.04950.0160.0440.0620.0640.0640.047
c60.2430.0240.0950.03660.1480.027-0.027-0.028-0.0280.037
h7-0.0440.02900.0197-0.0140.0180.0360.0370.0370.017
h8-0.0440.02900.0198-0.0140.0180.0360.0370.0370.017
h9-0.0470.021-0.0060.0149-0.0170.0130.030.0310.0310.01
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-0.417-0.472-0.513-0.5141-0.381-0.477-0.481-0.507-0.507-0.463
c20.3550.3520.3750.36720.3060.360.3530.3750.3740.286
c3-0.075-0.07-0.0150.0133-0.088-0.054-0.021-0.009-0.0070.061
h40.0540.0750.0580.0540.0680.0650.0570.0530.0520.046
h50.0540.0750.0580.0550.0680.0650.0570.0530.0520.046
c6-0.123-0.177-0.128-0.1146-0.17-0.118-0.116-0.11-0.106-0.157
h70.050.0730.0560.05170.0670.0550.0520.050.0490.064
h80.050.0730.0560.05180.0670.0550.0520.050.0490.064
h90.050.0690.0520.04690.0640.0490.0470.0460.0450.052
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
MUL1-0.213-0.211-0.213-0.212-0.211
hf6311g20.0260.0340.0250.0290.033
3-0.371-0.376-0.372-0.373-0.375
40.2340.230.2370.2310.232
50.2370.230.2340.2350.23
6-0.496-0.474-0.496-0.487-0.478
70.2060.190.190.1870.187
80.190.190.2060.20.189
90.1880.1860.1880.190.194
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
AIM1-0.997-0.998-0.999-0.998-0.997
hf6311g20.6410.6420.6430.6430.641
30.1590.1620.1580.160.161
40.0510.0490.0490.0510.048
50.0480.0490.0520.0470.05
60.0290.0360.030.0320.035
70.0280.0190.0160.0150.014
80.0150.0190.030.0230.019
90.0170.0140.0140.0190.021
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
ESP1-0.511-0.514-0.511-0.512-0.511
hf6311g20.3580.3670.3570.3630.36
30.0090.0130.0090.0050.02
40.0570.050.0580.0560.051
50.0560.050.0570.0560.05
6-0.141-0.114-0.15-0.134-0.131
70.0680.0510.0550.0510.05
80.0530.0510.070.0630.053
90.0520.0460.0540.0530.058
MUL15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.112-0.112-0.111-0.112-0.113
2-0.019-0.005-0.019-0.013-0.007
3-0.421-0.427-0.421-0.423-0.426
40.2360.2320.2380.2330.233
50.2380.2320.2350.2360.232
6-0.523-0.507-0.522-0.516-0.509
70.2110.1980.1960.1930.192
80.1960.1980.2110.2060.197
90.1930.1920.1940.1970.201
AIM15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.837-0.838-0.839-0.839-0.837
20.5510.5530.5530.5530.551
30.0770.0790.0770.0780.079
40.0640.0620.0620.0640.061
50.0620.0620.0640.0610.063
6-0.033-0.027-0.032-0.031-0.028
70.0440.0360.0330.0310.031
80.0310.0360.0450.0350.035
90.0330.030.030.0390.037
ESP15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.476-0.481-0.476-0.478-0.477
20.3380.3530.3390.3440.342
3-0.015-0.021-0.017-0.023-0.006
40.0620.0570.0630.0610.056
50.0610.0570.0630.0620.055
6-0.156-0.116-0.163-0.146-0.137
70.0710.0520.060.0550.052
80.0580.0520.0740.0570.055
90.0570.0470.0580.0660.06
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Propionitrile Mulliken Charge via Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Propioniltrile AIM Charge via Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Proprionitrile ESP Charge via Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Proprionitrile Mulliken Charge via DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Proprionitrile AIM Charges via DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Propionitrile ESP Charge via DFT Method at Optimal Geometry
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Proprionitrile Mulliken Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Propionitrile AIM Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Proprionitrile ESP Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile Mulliken Charges via DFT Method at Varying Dihedral Angle
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile AIM Charges via DFT Methods at Varying Dihedral Angle
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile ESP Charges via DFT Method at Varying Dihedral Angle
Chart2
-1.103-1.065-1.146-1.123
2.1121.7081.7411.734
-1.174-1.123-1.125-1.1
-1.174-1.123-1.125-1.1
0.3250.3880.3980.383
0.3410.4110.4270.408
0.3250.3880.3980.383
0.3410.4110.4270.408
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea AIM Charge with Hartree-Fock Method at Optimal Geometry
urea
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419
c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254
n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445
n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445
h50.1960.3420.3730.34650.1980.310.3150.350.3430.232
h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295
h70.1960.3420.3730.34670.1980.310.3150.350.3430.232
h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17
c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817
n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116
n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116
h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38
h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409
h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38
h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667
c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118
n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11
n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11
h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449
h60.3250.4420.470.46960.3270.430.440.4640.4650.435
h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449
h80.3250.4420.470.46980.3270.430.440.4640.4650.435
45Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374
c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108
n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352
n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329
h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221
h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263
h70.1770.3130.3340.310.1850.2850.2870.3010.30.204
h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156
c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732
n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063
n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008
h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368
h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394
h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345
h80.2970.3740.3780.370.310.3640.3470.3520.3530.382
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592
c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936
n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029
n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892
h50.3620.4720.5030.4870.3530.4620.460.470.470.422
h60.350.4660.50.4850.3460.4610.4580.470.4710.423
h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361
h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371
90Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384
c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145
n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588
n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635
h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372
h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372
h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346
h80.1760.3270.3510.340.1830.3060.340.3670.3710.371
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97
c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336
n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935
n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841
h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379
h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374
h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325
h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685
c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119
n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016
n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101
h50.3440.4550.480.460.3470.4330.460.4350.4340.434
h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422
h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405
h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421
135degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372
c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102
n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36
n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36
h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237
h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262
h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259
h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159
c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737
n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066
n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041
h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377
h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393
h70.30.3780.3840.3750.3130.370.350.3560.3570.384
h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605
c21.0261.2371.3191.230.8321.071.0391.0981.0960.927
n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955
n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938
h50.3580.4640.4930.4730.3490.4510.4440.450.450.403
h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397
h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383
h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389
Mulliken- HF6311g
04590135
1-0.574-0.537-0.523-0.542
20.9810.8740.8160.862
3-0.923-0.854-0.839-0.845
4-0.923-0.821-0.841-0.841
50.3460.3290.3620.338
60.3730.3550.3540.351
70.3460.310.3310.345
80.3730.3450.340.333
AIM -HF6311g
04590135
1-1.123-1.107-1.109-1.111
21.7341.6261.6061.629
3-1.1-1.03-1.071-1.029
4-1.1-0.956-0.914-0.994
50.3830.3650.4020.375
60.4080.390.3940.387
70.3830.3360.3410.375
80.4080.370.3430.363
esp -HF6311g
04590135
1-0.78-0.729-0.747-0.736
21.3141.2491.2321.23
3-1.215-1.244-1.11-1.178
4-1.215-1.12-1.135-1.156
50.480.4870.460.473
60.4690.4850.4440.461
70.480.4290.4170.446
80.4690.4430.4380.461
Mulliken- blyp6311g
04590135
1-0.422-0.392-0.523-0.396
20.7030.5890.8160.578
3-0.795-0.728-0.839-0.72
4-0.795-0.706-0.841-0.722
50.3150.3030.3620.311
60.340.3270.3540.323
70.3150.2870.3310.319
80.340.3210.340.307
AIM -blyp6311g
04590135
1-0.979-0.963-1.109-0.967
21.4271.3481.6061.351
3-0.957-0.904-1.071-0.905
4-0.957-0.849-0.914-0.882
50.3520.3380.4020.348
60.3780.3630.3940.361
70.3520.3130.3410.35
80.3780.3470.3430.337
esp -blyp6311g
04590135
1-0.676-0.631-0.747-0.638
21.111.0581.2321.039
3-1.1-1.141-1.11-1.071
4-1.1-1.026-1.135-1.061
50.4510.460.460.444
60.440.4580.4440.433
70.4510.4050.4170.421
80.440.4180.4380.434
urea
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken Charge with Varying Dihedral via HF6311g
ethyl formate
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Urea AIM Charge (HF 6311g) with Varied Dihedral Angle
CN
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (HF6311g) with Varied Dihedral Angle
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea AIM Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea AIM Charge with DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Mulliken Charge with DFT Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea ESP Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143
o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-0.368-0.304
o3-0.267-0.692-0.699-0.6153-0.191-0.472-0.43-0.204-0.167-0.1
h40.0720.2330.2060.18240.0780.1520.170.1970.2060.134
c50.016-0.1030.009-0.0195-0.043-0.034-0.125-0.261-0.35-0.209
c6-0.183-0.613-0.458-0.4986-0.234-0.411-0.523-0.784-0.836-0.485
h70.0740.2260.1780.18670.0910.1580.1930.2370.2530.158
h80.070.2060.1590.17180.0880.1430.1810.2250.2170.141
h90.0730.2290.1890.18890.0940.1670.1990.2430.2790.183
h100.0730.2290.1890.188100.0940.1670.1990.2430.2790.183
h110.0740.2260.1780.186110.0910.1580.1930.2370.2530.158
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c11.61.4131.5031.46211.451.3041.211.2151.2151.55
o2-1.048-1.037-1.111-1.0842-0.997-1.003-0.938-0.949-0.949-1.136
o3-1.043-1.052-1.064-1.0743-0.944-0.902-0.887-0.889-0.889-1.051
h4-0.0320.0810.0770.0984-0.010.0790.0950.0990.0990.062
c50.5470.4350.4820.44850.4510.3750.3450.3390.340.435
c60.2460.0450.1090.04860.1530.04-0.019-0.019-0.0190.055
h7-0.0530.02-0.0050.0157-0.0230.0140.0320.0340.0340.007
h8-0.0580.005-0.0180.0028-0.0250.0070.0240.0260.0260.001
h9-0.0590.030.010.039-0.0210.0310.0480.0510.0510.03
h10-0.0590.030.010.0310-0.0210.0310.0480.0510.050.03
h11-0.0530.02-0.0050.01511-0.0230.0140.0320.0340.0330.007
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.6720.880.9910.99310.510.8130.8340.8960.8950.731
o2-0.438-0.629-0.697-0.6972-0.378-0.584-0.598-0.634-0.634-0.57
o3-0.42-0.609-0.689-0.6823-0.324-0.566-0.582-0.615-0.614-0.504
h4-0.066-0.024-0.034-0.0364-0.045-0.04-0.037-0.049-0.049-0.015
c50.2530.3880.4390.44250.2140.3780.4040.4250.4230.382
c6-0.437-0.529-0.472-0.4496-0.481-0.439-0.449-0.46-0.456-0.45
h70.1310.160.1460.13970.1440.1380.1380.1420.1410.137
h80.1060.1240.1030.09780.1230.0990.10.10.0990.103
h90.0340.040.0340.02890.0460.0320.0260.0260.0260.025
h100.0340.040.0330.028100.0460.0320.0260.0260.0260.025
h110.1310.160.1460.139110.1440.1380.1380.1420.1410.137
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate Mulliken Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate Mulliken Charges via DFT Methods at Optimized Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate AIM Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate AIM Charges via DFT Methods at Optimized Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate ESP Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate ESP Charges via DFT Methods at Optimized Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-0.2-0.514-0.332-0.2111-0.201-0.262-0.112-0.213-0.203-0.305
c20.0690.3420.1420.03420.0750.115-0.0050.2080.1650.038
c3-0.101-0.473-0.332-0.3763-0.144-0.304-0.427-0.604-0.548-0.053
h40.0910.2720.220.2340.110.1890.2320.2760.2740.164
h50.0910.2720.220.2350.110.1890.2320.2760.2740.164
c6-0.165-0.57-0.448-0.4746-0.217-0.402-0.507-0.65-0.684-0.469
h70.0720.2270.1810.1970.090.1620.1980.2360.2320.152
h80.0720.2270.1810.1980.090.1620.1980.2360.2320.152
h90.070.2180.1740.18690.0880.1520.1920.2350.2570.157
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-1.15-1.01-1.106-0.9981-1.122-1.023-0.838-0.857-0.857-1.124
c20.7370.6380.7660.64220.7530.7290.5530.5650.5650.838
c30.3260.1350.1860.16230.2260.1210.0790.080.080.104
h4-0.0140.0630.0290.04940.0160.0440.0620.0640.0640.047
h5-0.0140.0630.0290.04950.0160.0440.0620.0640.0640.047
c60.2430.0240.0950.03660.1480.027-0.027-0.028-0.0280.037
h7-0.0440.02900.0197-0.0140.0180.0360.0370.0370.017
h8-0.0440.02900.0198-0.0140.0180.0360.0370.0370.017
h9-0.0470.021-0.0060.0149-0.0170.0130.030.0310.0310.01
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-0.417-0.472-0.513-0.5141-0.381-0.477-0.481-0.507-0.507-0.463
c20.3550.3520.3750.36720.3060.360.3530.3750.3740.286
c3-0.075-0.07-0.0150.0133-0.088-0.054-0.021-0.009-0.0070.061
h40.0540.0750.0580.0540.0680.0650.0570.0530.0520.046
h50.0540.0750.0580.0550.0680.0650.0570.0530.0520.046
c6-0.123-0.177-0.128-0.1146-0.17-0.118-0.116-0.11-0.106-0.157
h70.050.0730.0560.05170.0670.0550.0520.050.0490.064
h80.050.0730.0560.05180.0670.0550.0520.050.0490.064
h90.050.0690.0520.04690.0640.0490.0470.0460.0450.052
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
MUL1-0.213-0.211-0.213-0.212-0.211
hf6311g20.0260.0340.0250.0290.033
3-0.371-0.376-0.372-0.373-0.375
40.2340.230.2370.2310.232
50.2370.230.2340.2350.23
6-0.496-0.474-0.496-0.487-0.478
70.2060.190.190.1870.187
80.190.190.2060.20.189
90.1880.1860.1880.190.194
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
AIM1-0.997-0.998-0.999-0.998-0.997
hf6311g20.6410.6420.6430.6430.641
30.1590.1620.1580.160.161
40.0510.0490.0490.0510.048
50.0480.0490.0520.0470.05
60.0290.0360.030.0320.035
70.0280.0190.0160.0150.014
80.0150.0190.030.0230.019
90.0170.0140.0140.0190.021
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
ESP1-0.511-0.514-0.511-0.512-0.511
hf6311g20.3580.3670.3570.3630.36
30.0090.0130.0090.0050.02
40.0570.050.0580.0560.051
50.0560.050.0570.0560.05
6-0.141-0.114-0.15-0.134-0.131
70.0680.0510.0550.0510.05
80.0530.0510.070.0630.053
90.0520.0460.0540.0530.058
MUL15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.112-0.112-0.111-0.112-0.113
2-0.019-0.005-0.019-0.013-0.007
3-0.421-0.427-0.421-0.423-0.426
40.2360.2320.2380.2330.233
50.2380.2320.2350.2360.232
6-0.523-0.507-0.522-0.516-0.509
70.2110.1980.1960.1930.192
80.1960.1980.2110.2060.197
90.1930.1920.1940.1970.201
AIM15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.837-0.838-0.839-0.839-0.837
20.5510.5530.5530.5530.551
30.0770.0790.0770.0780.079
40.0640.0620.0620.0640.061
50.0620.0620.0640.0610.063
6-0.033-0.027-0.032-0.031-0.028
70.0440.0360.0330.0310.031
80.0310.0360.0450.0350.035
90.0330.030.030.0390.037
ESP15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.476-0.481-0.476-0.478-0.477
20.3380.3530.3390.3440.342
3-0.015-0.021-0.017-0.023-0.006
40.0620.0570.0630.0610.056
50.0610.0570.0630.0620.055
6-0.156-0.116-0.163-0.146-0.137
70.0710.0520.060.0550.052
80.0580.0520.0740.0570.055
90.0570.0470.0580.0660.06
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Propionitrile Mulliken Charge via Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Propioniltrile AIM Charge via Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Proprionitrile ESP Charge via Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Proprionitrile Mulliken Charge via DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Proprionitrile AIM Charges via DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Propionitrile ESP Charge via DFT Method at Optimal Geometry
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Proprionitrile Mulliken Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Propionitrile AIM Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Proprionitrile ESP Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile Mulliken Charges via DFT Method at Varying Dihedral Angle
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile AIM Charges via DFT Methods at Varying Dihedral Angle
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile ESP Charges via DFT Method at Varying Dihedral Angle
Chart3
-0.525-0.724-0.782-0.78
0.9361.2391.3331.314
-0.867-1.155-1.228-1.215
-0.867-1.155-1.228-1.215
0.3370.4550.4820.48
0.3250.4420.470.469
0.3370.4550.4820.48
0.3250.4420.470.469
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea ESP Charge with Hartree-Fock Method at Optimal Geometry
urea
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419
c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254
n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445
n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445
h50.1960.3420.3730.34650.1980.310.3150.350.3430.232
h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295
h70.1960.3420.3730.34670.1980.310.3150.350.3430.232
h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17
c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817
n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116
n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116
h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38
h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409
h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38
h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667
c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118
n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11
n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11
h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449
h60.3250.4420.470.46960.3270.430.440.4640.4650.435
h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449
h80.3250.4420.470.46980.3270.430.440.4640.4650.435
45Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374
c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108
n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352
n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329
h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221
h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263
h70.1770.3130.3340.310.1850.2850.2870.3010.30.204
h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156
c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732
n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063
n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008
h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368
h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394
h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345
h80.2970.3740.3780.370.310.3640.3470.3520.3530.382
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592
c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936
n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029
n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892
h50.3620.4720.5030.4870.3530.4620.460.470.470.422
h60.350.4660.50.4850.3460.4610.4580.470.4710.423
h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361
h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371
90Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384
c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145
n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588
n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635
h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372
h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372
h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346
h80.1760.3270.3510.340.1830.3060.340.3670.3710.371
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97
c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336
n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935
n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841
h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379
h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374
h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325
h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685
c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119
n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016
n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101
h50.3440.4550.480.460.3470.4330.460.4350.4340.434
h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422
h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405
h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421
135degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372
c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102
n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36
n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36
h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237
h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262
h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259
h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159
c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737
n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066
n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041
h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377
h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393
h70.30.3780.3840.3750.3130.370.350.3560.3570.384
h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605
c21.0261.2371.3191.230.8321.071.0391.0981.0960.927
n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955
n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938
h50.3580.4640.4930.4730.3490.4510.4440.450.450.403
h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397
h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383
h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389
Mulliken- HF6311g
04590135
1-0.574-0.537-0.523-0.542
20.9810.8740.8160.862
3-0.923-0.854-0.839-0.845
4-0.923-0.821-0.841-0.841
50.3460.3290.3620.338
60.3730.3550.3540.351
70.3460.310.3310.345
80.3730.3450.340.333
AIM -HF6311g
04590135
1-1.123-1.107-1.109-1.111
21.7341.6261.6061.629
3-1.1-1.03-1.071-1.029
4-1.1-0.956-0.914-0.994
50.3830.3650.4020.375
60.4080.390.3940.387
70.3830.3360.3410.375
80.4080.370.3430.363
esp -HF6311g
04590135
1-0.78-0.729-0.747-0.736
21.3141.2491.2321.23
3-1.215-1.244-1.11-1.178
4-1.215-1.12-1.135-1.156
50.480.4870.460.473
60.4690.4850.4440.461
70.480.4290.4170.446
80.4690.4430.4380.461
Mulliken- blyp6311g
04590135
1-0.422-0.392-0.523-0.396
20.7030.5890.8160.578
3-0.795-0.728-0.839-0.72
4-0.795-0.706-0.841-0.722
50.3150.3030.3620.311
60.340.3270.3540.323
70.3150.2870.3310.319
80.340.3210.340.307
AIM -blyp6311g
04590135
1-0.979-0.963-1.109-0.967
21.4271.3481.6061.351
3-0.957-0.904-1.071-0.905
4-0.957-0.849-0.914-0.882
50.3520.3380.4020.348
60.3780.3630.3940.361
70.3520.3130.3410.35
80.3780.3470.3430.337
esp -blyp6311g
04590135
1-0.676-0.631-0.747-0.638
21.111.0581.2321.039
3-1.1-1.141-1.11-1.071
4-1.1-1.026-1.135-1.061
50.4510.460.460.444
60.440.4580.4440.433
70.4510.4050.4170.421
80.440.4180.4380.434
urea
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken Charge with Varying Dihedral via HF6311g
ethyl formate
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Urea AIM Charge (HF 6311g) with Varied Dihedral Angle
CN
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (HF6311g) with Varied Dihedral Angle
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea AIM Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea AIM Charge with DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Mulliken Charge with DFT Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea ESP Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143
o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-0.368-0.304
o3-0.267-0.692-0.699-0.6153-0.191-0.472-0.43-0.204-0.167-0.1
h40.0720.2330.2060.18240.0780.1520.170.1970.2060.134
c50.016-0.1030.009-0.0195-0.043-0.034-0.125-0.261-0.35-0.209
c6-0.183-0.613-0.458-0.4986-0.234-0.411-0.523-0.784-0.836-0.485
h70.0740.2260.1780.18670.0910.1580.1930.2370.2530.158
h80.070.2060.1590.17180.0880.1430.1810.2250.2170.141
h90.0730.2290.1890.18890.0940.1670.1990.2430.2790.183
h100.0730.2290.1890.188100.0940.1670.1990.2430.2790.183
h110.0740.2260.1780.186110.0910.1580.1930.2370.2530.158
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c11.61.4131.5031.46211.451.3041.211.2151.2151.55
o2-1.048-1.037-1.111-1.0842-0.997-1.003-0.938-0.949-0.949-1.136
o3-1.043-1.052-1.064-1.0743-0.944-0.902-0.887-0.889-0.889-1.051
h4-0.0320.0810.0770.0984-0.010.0790.0950.0990.0990.062
c50.5470.4350.4820.44850.4510.3750.3450.3390.340.435
c60.2460.0450.1090.04860.1530.04-0.019-0.019-0.0190.055
h7-0.0530.02-0.0050.0157-0.0230.0140.0320.0340.0340.007
h8-0.0580.005-0.0180.0028-0.0250.0070.0240.0260.0260.001
h9-0.0590.030.010.039-0.0210.0310.0480.0510.0510.03
h10-0.0590.030.010.0310-0.0210.0310.0480.0510.050.03
h11-0.0530.02-0.0050.01511-0.0230.0140.0320.0340.0330.007
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.6720.880.9910.99310.510.8130.8340.8960.8950.731
o2-0.438-0.629-0.697-0.6972-0.378-0.584-0.598-0.634-0.634-0.57
o3-0.42-0.609-0.689-0.6823-0.324-0.566-0.582-0.615-0.614-0.504
h4-0.066-0.024-0.034-0.0364-0.045-0.04-0.037-0.049-0.049-0.015
c50.2530.3880.4390.44250.2140.3780.4040.4250.4230.382
c6-0.437-0.529-0.472-0.4496-0.481-0.439-0.449-0.46-0.456-0.45
h70.1310.160.1460.13970.1440.1380.1380.1420.1410.137
h80.1060.1240.1030.09780.1230.0990.10.10.0990.103
h90.0340.040.0340.02890.0460.0320.0260.0260.0260.025
h100.0340.040.0330.028100.0460.0320.0260.0260.0260.025
h110.1310.160.1460.139110.1440.1380.1380.1420.1410.137
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate Mulliken Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate Mulliken Charges via DFT Methods at Optimized Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate AIM Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate AIM Charges via DFT Methods at Optimized Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Ethyl Formate ESP Charges via Hartree-Fock Methods at Optimized Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Ethyl Formate ESP Charges via DFT Methods at Optimized Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-0.2-0.514-0.332-0.2111-0.201-0.262-0.112-0.213-0.203-0.305
c20.0690.3420.1420.03420.0750.115-0.0050.2080.1650.038
c3-0.101-0.473-0.332-0.3763-0.144-0.304-0.427-0.604-0.548-0.053
h40.0910.2720.220.2340.110.1890.2320.2760.2740.164
h50.0910.2720.220.2350.110.1890.2320.2760.2740.164
c6-0.165-0.57-0.448-0.4746-0.217-0.402-0.507-0.65-0.684-0.469
h70.0720.2270.1810.1970.090.1620.1980.2360.2320.152
h80.0720.2270.1810.1980.090.1620.1980.2360.2320.152
h90.070.2180.1740.18690.0880.1520.1920.2350.2570.157
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-1.15-1.01-1.106-0.9981-1.122-1.023-0.838-0.857-0.857-1.124
c20.7370.6380.7660.64220.7530.7290.5530.5650.5650.838
c30.3260.1350.1860.16230.2260.1210.0790.080.080.104
h4-0.0140.0630.0290.04940.0160.0440.0620.0640.0640.047
h5-0.0140.0630.0290.04950.0160.0440.0620.0640.0640.047
c60.2430.0240.0950.03660.1480.027-0.027-0.028-0.0280.037
h7-0.0440.02900.0197-0.0140.0180.0360.0370.0370.017
h8-0.0440.02900.0198-0.0140.0180.0360.0370.0370.017
h9-0.0470.021-0.0060.0149-0.0170.0130.030.0310.0310.01
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
n1-0.417-0.472-0.513-0.5141-0.381-0.477-0.481-0.507-0.507-0.463
c20.3550.3520.3750.36720.3060.360.3530.3750.3740.286
c3-0.075-0.07-0.0150.0133-0.088-0.054-0.021-0.009-0.0070.061
h40.0540.0750.0580.0540.0680.0650.0570.0530.0520.046
h50.0540.0750.0580.0550.0680.0650.0570.0530.0520.046
c6-0.123-0.177-0.128-0.1146-0.17-0.118-0.116-0.11-0.106-0.157
h70.050.0730.0560.05170.0670.0550.0520.050.0490.064
h80.050.0730.0560.05180.0670.0550.0520.050.0490.064
h90.050.0690.0520.04690.0640.0490.0470.0460.0450.052
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
MUL1-0.213-0.211-0.213-0.212-0.211
hf6311g20.0260.0340.0250.0290.033
3-0.371-0.376-0.372-0.373-0.375
40.2340.230.2370.2310.232
50.2370.230.2340.2350.23
6-0.496-0.474-0.496-0.487-0.478
70.2060.190.190.1870.187
80.190.190.2060.20.189
90.1880.1860.1880.190.194
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
AIM1-0.997-0.998-0.999-0.998-0.997
hf6311g20.6410.6420.6430.6430.641
30.1590.1620.1580.160.161
40.0510.0490.0490.0510.048
50.0480.0490.0520.0470.05
60.0290.0360.030.0320.035
70.0280.0190.0160.0150.014
80.0150.0190.030.0230.019
90.0170.0140.0140.0190.021
15 Degrees60 Degrees105 Degrees150 Degrees195 Degrees
ESP1-0.511-0.514-0.511-0.512-0.511
hf6311g20.3580.3670.3570.3630.36
30.0090.0130.0090.0050.02
40.0570.050.0580.0560.051
50.0560.050.0570.0560.05
6-0.141-0.114-0.15-0.134-0.131
70.0680.0510.0550.0510.05
80.0530.0510.070.0630.053
90.0520.0460.0540.0530.058
MUL15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.112-0.112-0.111-0.112-0.113
2-0.019-0.005-0.019-0.013-0.007
3-0.421-0.427-0.421-0.423-0.426
40.2360.2320.2380.2330.233
50.2380.2320.2350.2360.232
6-0.523-0.507-0.522-0.516-0.509
70.2110.1980.1960.1930.192
80.1960.1980.2110.2060.197
90.1930.1920.1940.1970.201
AIM15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.837-0.838-0.839-0.839-0.837
20.5510.5530.5530.5530.551
30.0770.0790.0770.0780.079
40.0640.0620.0620.0640.061
50.0620.0620.0640.0610.063
6-0.033-0.027-0.032-0.031-0.028
70.0440.0360.0330.0310.031
80.0310.0360.0450.0350.035
90.0330.030.030.0390.037
ESP15 Degrees60 Degree105 degree150 degree195 degree
blyp6311g1-0.476-0.481-0.476-0.478-0.477
20.3380.3530.3390.3440.342
3-0.015-0.021-0.017-0.023-0.006
40.0620.0570.0630.0610.056
50.0610.0570.0630.0620.055
6-0.156-0.116-0.163-0.146-0.137
70.0710.0520.060.0550.052
80.0580.0520.0740.0570.055
90.0570.0470.0580.0660.06
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Propionitrile Mulliken Charge via Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Propioniltrile AIM Charge via Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Proprionitrile ESP Charge via Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Proprionitrile Mulliken Charge via DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Proprionitrile AIM Charges via DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Propionitrile ESP Charge via DFT Method at Optimal Geometry
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Proprionitrile Mulliken Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Propionitrile AIM Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degrees
105 Degrees
150 Degrees
195 Degrees
Atom Number
Charge
Proprionitrile ESP Charges via Hartree-Fock Method at Varying Dihedral Angles
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile Mulliken Charges via DFT Method at Varying Dihedral Angle
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile AIM Charges via DFT Methods at Varying Dihedral Angle
00000
00000
00000
00000
00000
00000
00000
00000
00000
15 Degrees
60 Degree
105 degree
150 degree
195 degree
Atom Number
Charge
Proprionitrile ESP Charges via DFT Method at Varying Dihedral Angle
-
Basis Set Dependence MUL, AIM and ESP -- DFT MethodsUrea12345678
Chart4
-0.286-0.457-0.422-0.528-0.508-0.419
0.3090.6520.7030.6080.4950.254
-0.422-0.742-0.795-0.762-0.732-0.445
-0.422-0.742-0.795-0.762-0.732-0.445
0.1980.310.3150.350.3430.232
0.2130.3350.340.3710.3950.295
0.1980.310.3150.350.3430.232
0.2130.3350.340.3710.3950.295
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Mulliken Charge with DFT Method at Optimal Geometry
urea
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.334-0.67-0.621-0.5741-0.286-0.457-0.422-0.528-0.508-0.419
c20.4251.1420.990.98120.3090.6520.7030.6080.4950.254
n3-0.449-0.944-0.953-0.9233-0.422-0.742-0.795-0.762-0.732-0.445
n4-0.449-0.944-0.953-0.9234-0.422-0.742-0.795-0.762-0.732-0.445
h50.1960.3420.3730.34650.1980.310.3150.350.3430.232
h60.2080.3660.3950.37360.2130.3350.340.3710.3950.295
h70.1960.3420.3730.34670.1980.310.3150.350.3430.232
h80.2080.3660.3950.37380.2130.3350.340.3710.3950.295
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.103-1.065-1.146-1.1231-1.032-1.046-0.979-0.985-0.986-1.17
c22.1121.7081.7411.73421.941.5591.4271.4281.4291.817
n3-1.174-1.123-1.125-1.13-1.132-1.038-0.957-0.966-0.967-1.116
n4-1.174-1.123-1.125-1.14-1.132-1.038-0.957-0.966-0.967-1.116
h50.3250.3880.3980.38350.3260.3730.3520.3580.3580.38
h60.3410.4110.4270.40860.3490.4040.3780.3840.3840.409
h70.3250.3880.3980.38370.3260.3730.3520.3580.3580.38
h80.3410.4110.4270.40880.3490.4040.3780.3840.3840.409
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.525-0.724-0.782-0.781-0.447-0.656-0.676-0.721-0.721-0.667
c20.9361.2391.3331.31420.7651.0671.111.2491.2511.118
n3-0.867-1.155-1.228-1.2153-0.821-1.075-1.1-1.207-1.208-1.11
n4-0.867-1.155-1.228-1.2154-0.821-1.075-1.1-1.207-1.208-1.11
h50.3370.4550.4820.4850.3350.4390.4510.4780.4780.449
h60.3250.4420.470.46960.3270.430.440.4640.4650.435
h70.3370.4550.4820.4870.3350.4390.4510.4780.4780.449
h80.3250.4420.470.46980.3270.430.440.4640.4650.435
45Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.301-0.632-0.58-0.537-0.263-0.425-0.392-0.445-0.431-0.374
c20.3971.0360.8680.8740.2960.5440.5890.3260.2180.108
n3-0.435-0.894-0.886-0.854-0.415-0.69-0.728-0.594-0.56-0.352
n4-0.42-0.853-0.837-0.821-0.408-0.659-0.706-0.588-0.55-0.329
h50.190.3330.3570.3290.1960.3030.3030.3140.3160.221
h60.20.3540.3790.3550.2080.3250.3270.3420.3520.263
h70.1770.3130.3340.310.1850.2850.2870.3010.30.204
h80.1920.3430.3640.3450.2010.3160.3210.3430.3550.259
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.071-1.045-1.127-1.107-1.012-1.027-0.963-0.968-0.969-1.156
c22.0031.6111.6241.6261.8491.4611.3481.3511.351.732
n3-1.105-1.06-1.041-1.03-1.075-0.97-0.904-0.912-0.913-1.063
n4-1.028-0.99-0.954-0.956-1.006-0.899-0.849-0.855-0.859-1.008
h50.3040.370.3740.3650.3120.3550.3380.3430.3440.368
h60.3190.3930.4030.390.3320.3850.3630.3680.3690.394
h70.2740.3410.3380.3360.2840.3240.3130.3180.3180.345
h80.2970.3740.3780.370.310.3640.3470.3520.3530.382
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.698-0.751-0.729-0.442-0.633-0.631-0.651-0.652-0.592
c21.0381.2571.341.2490.8451.0911.0581.1061.1060.936
n3-0.975-1.225-1.308-1.244-0.898-1.16-1.141-1.182-1.182-1.029
n4-0.92-1.13-1.193-1.12-0.853-1.057-1.026-1.036-1.035-0.892
h50.3620.4720.5030.4870.3530.4620.460.470.470.422
h60.350.4660.50.4850.3460.4610.4580.470.4710.423
h70.3340.4260.450.4290.3270.4120.4050.4050.4040.361
h80.3260.4320.4590.4430.3230.4240.4180.4180.4180.371
90Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.296-0.623-0.568-0.523-0.257-0.408-0.523-0.408-0.384-0.384
c20.390.9850.8070.8160.2920.4820.8160.2930.1450.145
n3-0.436-0.896-0.88-0.839-0.407-0.671-0.839-0.614-0.588-0.588
n4-0.42-0.832-0.827-0.841-0.423-0.666-0.841-0.689-0.635-0.635
h50.2110.3620.3880.3620.2180.3310.3620.3590.3720.372
h60.2020.3540.3810.3540.2120.3260.3540.3550.3720.372
h70.1730.3230.3470.3310.1810.30.3310.3380.3460.346
h80.1760.3270.3510.340.1830.3060.340.3670.3710.371
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-1.047-1.13-1.109-1.003-1.027-1.109-0.968-0.97-0.97
c21.9581.5931.6121.6061.811.4511.6061.3371.3361.336
n3-1.166-1.094-1.092-1.071-1.133-1.009-1.071-0.933-0.935-0.935
n4-0.932-0.954-0.914-0.914-0.922-0.874-0.914-0.844-0.841-0.841
h50.3440.4060.4180.4020.3550.3980.4020.3780.3790.379
h60.3290.3970.4080.3940.3430.390.3940.3730.3740.374
h70.2590.3460.3460.3410.2690.3330.3410.3250.3250.325
h80.2660.3480.3460.3430.2740.3320.3430.3260.3260.326
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.063-0.696-0.755-0.747-0.433-0.638-0.747-0.684-0.685-0.685
c21.9581.2051.2871.2320.8171.0481.2321.1221.1191.119
n3-1.166-1.111-1.174-1.11-0.813-0.999-1.11-1.018-1.016-1.016
n4-0.932-1.101-1.172-1.135-0.865-1.075-1.135-1.107-1.101-1.101
h50.3440.4550.480.460.3470.4330.460.4350.4340.434
h60.3290.4330.4610.4440.3260.4160.4440.4220.4220.422
h70.2590.4190.4250.4170.3030.3980.4170.4070.4050.405
h80.2660.3950.4470.4380.3180.4170.4380.4230.4210.421
135degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.305-0.636-0.586-0.542-0.266-0.428-0.396-0.447-0.428-0.372
c20.3981.0310.860.8620.2960.5370.5780.3180.1770.102
n3-0.435-0.89-0.877-0.845-0.416-0.686-0.72-0.601-0.561-0.36
n4-0.431-0.872-0.86-0.841-0.417-0.678-0.722-0.602-0.557-0.36
h50.1950.3410.3650.3380.2020.3110.3110.3270.3330.237
h60.1980.350.3750.3510.2070.3220.3230.3420.3550.262
h70.1910.3430.3670.3450.2010.3160.3190.340.3540.259
h80.1890.3330.3550.3330.1950.3050.3070.3240.3270.233
AIM
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-1.073-1.05-1.132-1.111-1.013-1.031-0.967-0.973-0.974-1.159
c22.0131.6171.6271.6291.8591.4651.3511.3541.3531.737
n3-1.108-1.059-1.039-1.029-1.081-0.972-0.905-0.913-0.914-1.066
n4-1.062-1.027-0.999-0.994-1.04-0.939-0.882-0.891-0.891-1.041
h50.3130.3790.3850.3750.3210.3660.3480.3520.3530.377
h60.3150.3890.3990.3870.3290.3830.3610.3660.3670.393
h70.30.3780.3840.3750.3130.370.350.3560.3570.384
h80.2970.3670.370.3630.3060.3530.3370.3420.3430.369
ESP
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
o1-0.516-0.7-0.755-0.736-0.443-0.637-0.638-0.666-0.666-0.605
c21.0261.2371.3191.230.8321.071.0391.0981.0960.927
n3-0.947-1.175-1.25-1.178-0.869-1.101-1.071-1.103-1.102-0.955
n4-0.938-1.156-1.226-1.156-0.868-1.09-1.061-1.087-1.085-0.938
h50.3580.4640.4930.4730.3490.4510.4440.450.450.403
h60.3390.4460.4780.4610.3340.4390.4330.4420.4420.397
h70.330.4320.4630.4460.3260.4270.4210.4280.4280.383
h80.3490.4520.4810.4610.340.4410.4340.4380.4380.389
Mulliken- HF6311g
04590135
1-0.574-0.537-0.523-0.542
20.9810.8740.8160.862
3-0.923-0.854-0.839-0.845
4-0.923-0.821-0.841-0.841
50.3460.3290.3620.338
60.3730.3550.3540.351
70.3460.310.3310.345
80.3730.3450.340.333
AIM -HF6311g
04590135
1-1.123-1.107-1.109-1.111
21.7341.6261.6061.629
3-1.1-1.03-1.071-1.029
4-1.1-0.956-0.914-0.994
50.3830.3650.4020.375
60.4080.390.3940.387
70.3830.3360.3410.375
80.4080.370.3430.363
esp -HF6311g
04590135
1-0.78-0.729-0.747-0.736
21.3141.2491.2321.23
3-1.215-1.244-1.11-1.178
4-1.215-1.12-1.135-1.156
50.480.4870.460.473
60.4690.4850.4440.461
70.480.4290.4170.446
80.4690.4430.4380.461
Mulliken- blyp6311g
04590135
1-0.422-0.392-0.523-0.396
20.7030.5890.8160.578
3-0.795-0.728-0.839-0.72
4-0.795-0.706-0.841-0.722
50.3150.3030.3620.311
60.340.3270.3540.323
70.3150.2870.3310.319
80.340.3210.340.307
AIM -blyp6311g
04590135
1-0.979-0.963-1.109-0.967
21.4271.3481.6061.351
3-0.957-0.904-1.071-0.905
4-0.957-0.849-0.914-0.882
50.3520.3380.4020.348
60.3780.3630.3940.361
70.3520.3130.3410.35
80.3780.3470.3430.337
esp -blyp6311g
04590135
1-0.676-0.631-0.747-0.638
21.111.0581.2321.039
3-1.1-1.141-1.11-1.071
4-1.1-1.026-1.135-1.061
50.4510.460.460.444
60.440.4580.4440.433
70.4510.4050.4170.421
80.440.4180.4380.434
urea
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken Charge with Varying Dihedral via HF6311g
ethyl formate
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Urea AIM Charge (HF 6311g) with Varied Dihedral Angle
CN
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (HF6311g) with Varied Dihedral Angle
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea Mulliken (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea AIM Charges (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
0
45
90
135
Atom Number
Charge
Urea ESP Charge (BLYP6311g) with Varied Dihedral Angles
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea Mulliken Charge with Hartree-Fock Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea AIM Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea AIM Charge with DFT Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Mulliken Charge with DFT Method at Optimal Geometry
0000
0000
0000
0000
0000
0000
0000
0000
hfsto3g
hf321g
hf631g
hf6311g
Atom Number
Charge
Urea ESP Charge with Hartree-Fock Method at Optimal Geometry
000000
000000
000000
000000
000000
000000
000000
000000
blypsto3g
blyp631g
blyp6311g
blyp6311g+
blyp6311g++
blyp6311g++dp
Atom Number
Charge
Urea Electrostatic Potential Charge with DFT Method at Optimal Geometry
0Degrees
Mulliken
hfsto3ghf321ghf631ghf6311gblypsto3gblyp631gblyp6311gblyp6311g+blyp6311g++blyp6311g++dp
c10.2640.6480.5860.5310.1640.3610.3090.2450.2350.143
o2-0.265-0.589-0.536-0.4992-0.233-0.388-0.365-0.379-