WebMO Job Summary

406731: C atomic carbon, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -37.7919032804 Hartree
Dipole Moment 0.0000 Debye
Server class (408301)
CPU time 67.2 sec

Partial Charges

Atom Symbol Charge
1 C 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -10.32791
2 - 2 α -0.55421
3 - 2 α -0.22115
4 - 0 α -0.15897
5 - 0 α -0.15897
6 A1G 0 α 0.0341
7 - 0 α 0.0714
8 - 0 α 0.07524
9 - 0 α 0.07524
10 - 0 α 0.52806
11 - 0 α 0.52806
12 - 0 α 0.53659
13 - 0 α 0.63081
14 T2G 0 α 0.64547
15 - 0 α 0.64547
16 T2G 0 α 0.66119
17 T2G 0 α 0.66119
18 - 0 α 0.67725
19 T1U 0 α 2.61706
20 T1U 0 α 2.61706
21 T1U 0 α 2.63899
22 EG 0 α 3.17203
23 T2G 0 α 3.17203
24 T2G 0 α 3.18496
25 T2G 0 α 3.18496
26 EG 0 α 3.20722
27 A1G 0 α 23.11987
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999999999 - -10.326867185
2 C1 Val(2S) 1.999723030 - -0.555064645
3 C1 Ryd(3S) -0.000000000 - 0.611899647
4 C1 Ryd(4S) 0.000000000 - 0.919911555
5 C1 Ryd(5S) 0.000000000 - 22.255295731
6 C1 Val(2p) 0.000000000 - -0.158136769
7 C1 Ryd(3p) 0.000000000 - 0.249850846
8 C1 Ryd(5p) 0.000000000 - 1.595568573
9 C1 Ryd(4p) 0.000000000 - 1.374107444
10 C1 Val(2p) 0.000000000 - -0.158136769
11 C1 Ryd(3p) 0.000000000 - 0.249850846
12 C1 Ryd(5p) 0.000000000 - 1.595568573
13 C1 Ryd(4p) 0.000000000 - 1.374107444
14 C1 Val(2p) 2.000000000 - -0.221150792
15 C1 Ryd(3p) -0.000000000 - 0.248220328
16 C1 Ryd(5p) 0.000000000 - 1.608604552
17 C1 Ryd(4p) 0.000000000 - 1.390154163
18 C1 Ryd(3d) 0.000000000 - 0.724765216
19 C1 Ryd(4d) 0.000000000 - 3.092739755
20 C1 Ryd(3d) 0.000000000 - 0.739847254
21 C1 Ryd(4d) 0.000000000 - 3.106309626
22 C1 Ryd(3d) 0.000000000 - 0.739847254
23 C1 Ryd(4d) 0.000000000 - 3.106309626
24 C1 Ryd(3d) -0.000000000 - 0.724765214
25 C1 Ryd(4d) -0.000000000 - 3.092739722
26 C1 Ryd(3d) 0.000276970 - 0.754743636
27 C1 Ryd(4d) 0.000000001 - 3.127221346

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 1.999999999 α -10.326867185
2 LP(1)C1 s(99.99%)p0.00(0.00%)d0.00(0.01%) 2.000000000 α -0.555246084
3 LP(2)C1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.221150792
4 LP*(3)C1 s(100.00%) 0.000000000 α 0.611899647
5 LP*(4)C1 s(100.00%) -0.000000000 α 0.919911555
6 RY*(1)C1 s(100.00%) 0.000000000 α 22.255295731
7 RY*(2)C1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.158136769
8 RY*(3)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.249850846
9 RY*(4)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.595568573
10 RY*(5)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.374107444
11 RY*(6)C1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.158136769
12 RY*(7)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.249850846
13 RY*(8)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.595568573
14 RY*(9)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.374107444
15 RY*(10)C1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.248220328
16 RY*(11)C1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.608604552
17 RY*(12)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.390154163
18 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.724765216
19 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.092739755
20 RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.739847254
21 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.106309626
22 RY*(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.739847254
23 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.106309626
24 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.724765214
25 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 3.092739722
26 RY*(21)C1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000000 α 0.754925075
27 RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000001 α 3.127221346

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 109 1.999999999 α -10.326867185
2 LP(1)C1 110 2.000000000 α -0.555246084
3 LP(2)C1 111 2.000000000 α -0.221150792
4 LP*(3)C1 112 0.000000000 α 0.611899647
5 LP*(4)C1 113 -0.000000000 α 0.919911555
6 RY*(1)C1 114 0.000000000 α 22.255295731
7 RY*(2)C1 115 0.000000000 α -0.158136769
8 RY*(3)C1 116 0.000000000 α 0.249850846
9 RY*(4)C1 117 0.000000000 α 1.595568573
10 RY*(5)C1 118 0.000000000 α 1.374107444
11 RY*(6)C1 119 0.000000000 α -0.158136769
12 RY*(7)C1 120 0.000000000 α 0.249850846
13 RY*(8)C1 121 0.000000000 α 1.595568573
14 RY*(9)C1 122 0.000000000 α 1.374107444
15 RY*(10)C1 123 -0.000000000 α 0.248220328
16 RY*(11)C1 124 -0.000000000 α 1.608604552
17 RY*(12)C1 125 0.000000000 α 1.390154163
18 RY*(13)C1 126 0.000000000 α 0.724765216
19 RY*(14)C1 127 0.000000000 α 3.092739755
20 RY*(15)C1 128 0.000000000 α 0.739847254
21 RY*(16)C1 129 0.000000000 α 3.106309626
22 RY*(17)C1 130 0.000000000 α 0.739847254
23 RY*(18)C1 131 0.000000000 α 3.106309626
24 RY*(19)C1 132 -0.000000000 α 0.724765214
25 RY*(20)C1 133 -0.000000000 α 3.092739722
26 RY*(21)C1 134 0.000000000 α 0.754925075
27 RY*(22)C1 135 0.000000001 α 3.127221346

Quote

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL