WebMO Job Summary

146867: CH3Cl, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO7Read) Geom=Connectivity
Method B3LYP
Stoichiometry CH3Cl
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -500.108532662 Hartree
Dipole Moment 2.0788 Debye
Server class (147760)
CPU time 2.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 156.5244882 5.22109492828
b 13.0500783 0.43530375604
c 13.0500783 0.43530375604

Partial Charges

Atom Symbol Charge
1 C -0.517805  
2 Cl -0.089080  
3 H 0.202295  
4 H 0.202295  
5 H 0.202295  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -101.53529
2 A1 2 - -10.24587
3 A1 2 - -9.45168
4 A1 2 - -7.21589
5 E 2 - -7.20563
6 E 2 - -7.20563
7 A1 2 - -0.84864
8 A1 2 - -0.68032
9 E 2 - -0.45229
10 E 2 - -0.45229
11 A1 2 - -0.41242
12 E 2 - -0.29646
13 E 2 - -0.29646
14 A1 0 - 0.02627
15 A1 0 - 0.10656
16 E 0 - 0.14271
17 E 0 - 0.14271
18 A1 0 - 0.40233
19 A1 0 - 0.44305
20 E 0 - 0.46091
21 E 0 - 0.46091
22 E 0 - 0.52656
23 E 0 - 0.52656
24 A1 0 - 0.55569
25 E 0 - 0.83712
26 E 0 - 0.83712
27 A1 0 - 0.87633
28 E 0 - 0.89648
29 E 0 - 0.89648
30 E 0 - 0.9336
31 E 0 - 0.9336
32 A1 0 - 1.03102
33 A1 0 - 1.24111
34 E 0 - 1.68224
35 E 0 - 1.68224
36 A1 0 - 2.12535
37 E 0 - 2.20486
38 E 0 - 2.20486
39 A1 0 - 4.08468
40 A1 0 - 4.29967
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.65320  
2 Cl -0.08400  
3 H 0.24573  
4 H 0.24573  
5 H 0.24573  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1s) 1.999994253 - -10.245834269
2 C1 Val(2s) 1.195931445 - -0.290696306
3 C1 Ryd(3s) 0.000217082 - 1.069304133
4 C1 Ryd(4s) 0.000013562 - 4.119643515
5 C1 Val(2p) 1.272012014 - -0.126892016
6 C1 Ryd(3p) 0.000708986 - 0.571596947
7 C1 Val(2p) 1.272012014 - -0.126892016
8 C1 Ryd(3p) 0.000708986 - 0.571596947
9 C1 Val(2p) 0.903865936 - -0.148455983
10 C1 Ryd(3p) 0.001007661 - 0.555848716
11 C1 Ryd(3d) 0.001127283 - 1.979057022
12 C1 Ryd(3d) 0.001025669 - 1.771379969
13 C1 Ryd(3d) 0.001025669 - 1.771379969
14 C1 Ryd(3d) 0.001127283 - 1.979057022
15 C1 Ryd(3d) 0.002421063 - 1.942009659
16 Cl2 Cor(1s) 1.999999993 - -101.466699463
17 Cl2 Cor(2s) 1.999996929 - -9.519964938
18 Cl2 Val(3s) 1.867428418 - -0.719726418
19 Cl2 Ryd(4s) 0.002866193 - 0.541034345
20 Cl2 Ryd(5s) 0.000000026 - 4.240582964
21 Cl2 Cor(2p) 1.999998923 - -7.205583501
22 Cl2 Val(3p) 1.980604248 - -0.304065455
23 Cl2 Ryd(4p) 0.001578595 - 0.481069479
24 Cl2 Cor(2p) 1.999998923 - -7.205583501
25 Cl2 Val(3p) 1.980604248 - -0.304065455
26 Cl2 Ryd(4p) 0.001578595 - 0.481069479
27 Cl2 Cor(2p) 1.999992434 - -7.215903996
28 Cl2 Val(3p) 1.236745304 - -0.254148837
29 Cl2 Ryd(4p) 0.003876795 - 0.471542850
30 Cl2 Ryd(3d) 0.000006683 - 0.885760062
31 Cl2 Ryd(3d) 0.001411247 - 0.940122107
32 Cl2 Ryd(3d) 0.001411247 - 0.940122107
33 Cl2 Ryd(3d) 0.000006683 - 0.885760062
34 Cl2 Ryd(3d) 0.005891339 - 1.149004441
35 H3 Val(1s) 0.753049837 - 0.085003391
36 H3 Ryd(2s) 0.001218252 - 0.598234264
37 H4 Val(1s) 0.753049837 - 0.085003391
38 H4 Ryd(2s) 0.001218252 - 0.598234264
39 H5 Val(1s) 0.753049837 - 0.085003391
40 H5 Ryd(2s) 0.001218252 - 0.598234264

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 1.999994253 - -10.245834269
2 CR(1)Cl2 s(100.00%) 1.999999993 - -101.466699463
3 CR(2)Cl2 s(100.00%) 1.999996929 - -9.519964938
4 CR(3)Cl2 s(0.00%)p1.00(100.00%) 1.999998923 - -7.205583501
5 CR(4)Cl2 s(0.00%)p1.00(100.00%) 1.999998923 - -7.205583501
6 CR(5)Cl2 s(0.00%)p1.00(100.00%) 1.999992434 - -7.215903996
7 LP(1)Cl2 s(85.27%)p0.17(14.72%)d0.00(0.01%) 1.997568640 - -0.685806139
8 LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.981547320 - -0.304289208
9 LP(3)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.981547320 - -0.304289208
10 BD(1)C1(Cl2) 1s(18.23%)p4.47(81.55%)d0.01(0.23%) 0.879909688 - -0.193950011
11 BD(1)Cl2(C1) 2s(14.92%)p5.67(84.57%)d0.03(0.51%) 1.118982010 - -0.271092735
12 BD(1)C1(H3) 1s(27.26%)p2.67(72.65%)d0.00(0.09%) 1.256426738 - -0.159497059
13 BD(1)H3(C1) 3s(100.00%) 0.753043269 - 0.086748397
14 BD(1)C1(H4) 1s(27.26%)p2.67(72.65%)d0.00(0.09%) 1.256426738 - -0.159497059
15 BD(1)H4(C1) 4s(100.00%) 0.753043269 - 0.086748397
16 BD(1)C1(H5) 1s(27.26%)p2.67(72.65%)d0.00(0.09%) 1.256426738 - -0.159497059
17 BD(1)H5(C1) 5s(100.00%) 0.753043269 - 0.086748397
18 RY(1)C1 s(0.00%)p1.00(46.31%)d1.16(53.69%) 0.001481262 - 1.204344406
19 RY(2)C1 s(0.00%)p1.00(46.31%)d1.16(53.69%) 0.001481262 - 1.204344406
20 RY(3)C1 s(17.80%)p4.62(82.19%)d0.00(0.01%) 0.001045457 - 0.672522251
21 RY(4)C1 s(15.16%)p0.19(2.89%)d5.41(81.95%) 0.000004637 - 1.766709936
22 RY(5)C1 s(87.19%)p0.09(7.84%)d0.06(4.97%) 0.000001406 - 2.419680012
23 RY(6)C1 s(0.00%)p1.00(52.73%)d0.90(47.27%) 0.000000361 - 1.149856621
24 RY(7)C1 s(0.00%)p1.00(1.07%)d92.52(98.93%) 0.000000000 - 1.961928387
25 RY(8)C1 s(79.85%)p0.09(7.36%)d0.16(12.80%) 0.000000003 - 2.819207738
26 RY(9)C1 s(0.00%)p1.00(52.73%)d0.90(47.27%) 0.000000361 - 1.149856621
27 RY(10)C1 s(0.00%)p1.00(1.07%)d92.52(98.93%) 0.000000000 - 1.961928387
28 RY(1)Cl2 s(0.00%)p1.00(49.70%)d1.01(50.30%) 0.002053171 - 0.650304261
29 RY(2)Cl2 s(0.00%)p1.00(49.70%)d1.01(50.30%) 0.002053171 - 0.650304261
30 RY(3)Cl2 s(32.80%)p1.28(42.06%)d0.77(25.14%) 0.000256555 - 0.523332659
31 RY(4)Cl2 s(0.00%)p1.00(49.84%)d1.01(50.16%) 0.000000282 - 0.773103963
32 RY(5)Cl2 s(27.00%)p2.06(55.65%)d0.64(17.35%) 0.000000122 - 0.735804882
33 RY(6)Cl2 s(0.00%)p1.00(0.48%)d99.99(99.52%) 0.000000000 - 0.883767176
34 RY(7)Cl2 s(96.99%)p0.03(2.94%)d0.00(0.07%) 0.000000003 - 4.053483498
35 RY(8)Cl2 s(0.00%)p1.00(49.84%)d1.01(50.16%) 0.000000282 - 0.773103963
36 RY(9)Cl2 s(0.00%)p1.00(0.48%)d99.99(99.52%) 0.000000000 - 0.883767176
37 RY(10)Cl2 s(43.02%)p0.00(0.06%)d1.32(56.92%) 0.000000743 - 1.072567179
38 RY(1)H3 s(100.00%) 0.001224821 - 0.596489258
39 RY(1)H4 s(100.00%) 0.001224821 - 0.596489258
40 RY(1)H5 s(100.00%) 0.001224821 - 0.596489258

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 1 1.999994253 - -10.245834269
2 CR(1)Cl2 2 1.999999993 - -101.466699463
3 CR(2)Cl2 3 1.999996929 - -9.519964938
4 CR(3)Cl2 4 1.999998923 - -7.205583501
5 CR(4)Cl2 5 1.999998923 - -7.205583501
6 CR(5)Cl2 6 1.999992434 - -7.215903996
7 LP(1)Cl2 7 1.997568640 - -0.685806139
8 LP(2)Cl2 8 1.981547320 - -0.304289208
9 LP(3)Cl2 9 1.981547320 - -0.304289208
10 BD(1)C1-Cl2 10, 11 1.997770928 - -0.576508688
11 BD(1)C1-H3 12, 13 1.997739206 - -0.517148296
12 BD(1)C1-H4 14, 15 1.997739206 - -0.517148296
13 BD(1)C1-H5 16, 17 1.997739206 - -0.517148296
14 BD*(1)C1-Cl2 0.001120770 - 0.111465942
15 BD*(1)C1-H3 0.011730801 - 0.444399634
16 BD*(1)C1-H4 0.011730801 - 0.444399634
17 BD*(1)C1-H5 0.011730801 - 0.444399634
18 RY(1)C1 18 0.001481262 - 1.204344406
19 RY(2)C1 19 0.001481262 - 1.204344406
20 RY(3)C1 20 0.001045457 - 0.672522251
21 RY(4)C1 21 0.000004637 - 1.766709936
22 RY(5)C1 22 0.000001406 - 2.419680012
23 RY(6)C1 23 0.000000361 - 1.149856621
24 RY(7)C1 24 0.000000000 - 1.961928387
25 RY(8)C1 25 0.000000003 - 2.819207738
26 RY(9)C1 26 0.000000361 - 1.149856621
27 RY(10)C1 27 0.000000000 - 1.961928387
28 RY(1)Cl2 28 0.002053171 - 0.650304261
29 RY(2)Cl2 29 0.002053171 - 0.650304261
30 RY(3)Cl2 30 0.000256555 - 0.523332659
31 RY(4)Cl2 31 0.000000282 - 0.773103963
32 RY(5)Cl2 32 0.000000122 - 0.735804882
33 RY(6)Cl2 33 0.000000000 - 0.883767176
34 RY(7)Cl2 34 0.000000003 - 4.053483498
35 RY(8)Cl2 35 0.000000282 - 0.773103963
36 RY(9)Cl2 36 0.000000000 - 0.883767176
37 RY(10)Cl2 37 0.000000743 - 1.072567179
38 RY(1)H3 38 0.001224821 - 0.596489258
39 RY(1)H4 39 0.001224821 - 0.596489258
40 RY(1)H5 40 0.001224821 - 0.596489258

Quote

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