WebMO Job Summary

406735: C atomic carbon triplet, 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(3)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -37.8574403799 Hartree
Dipole Moment 0.0000 Debye
Server class (408305)
CPU time 67.5 sec

Partial Charges

Atom Symbol Charge
1 C -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -10.30501
2 - 1 α -0.59066
3 - 1 α -0.26979
4 - 1 α -0.26979
5 - 0 α -0.15784
6 A1G 0 α 0.03386
7 - 0 α 0.07001
8 - 0 α 0.07001
9 - 0 α 0.07758
10 - 0 α 0.51292
11 - 0 α 0.51292
12 - 0 α 0.5319
13 - 0 α 0.62111
14 T2G 0 α 0.63826
15 - 0 α 0.63826
16 T2G 0 α 0.64187
17 T2G 0 α 0.64187
18 - 0 α 0.65067
19 T1U 0 α 2.60648
20 T1U 0 α 2.60648
21 T1U 0 α 2.62987
22 T2G 0 α 3.14542
23 EG 0 α 3.14542
24 T2G 0 α 3.15919
25 T2G 0 α 3.15919
26 EG 0 α 3.18074
27 A1G 0 α 23.14019
28 A1G 1 β -10.27577
29 - 1 β -0.48159
30 - 0 β -0.12931
31 - 0 β -0.08512
32 - 0 β -0.08512
33 A1G 0 β 0.04311
34 - 0 β 0.08061
35 - 0 β 0.09009
36 - 0 β 0.09009
37 - 0 β 0.54601
38 - 0 β 0.57667
39 - 0 β 0.57667
40 - 0 β 0.66592
41 - 0 β 0.68109
42 T2G 0 β 0.68632
43 T2G 0 β 0.68632
44 T2G 0 β 0.71282
45 - 0 β 0.71282
46 T1U 0 β 2.6485
47 T1U 0 β 2.69314
48 T1U 0 β 2.69314
49 - 0 β 3.22689
50 T2G 0 β 3.24161
51 T2G 0 β 3.24161
52 T2G 0 β 3.28558
53 - 0 β 3.28558
54 A1G 0 β 23.17099
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 1.00000  

Natural Population Analysis

Atom Symbol Charge
1 C 1.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 0.999999544 - -10.300300506
2 C1 Val(2S) 0.999323525 - -0.594636091
3 C1 Ryd(3S) 0.000493821 - 0.231339040
4 C1 Ryd(4S) 0.000000185 - 8.850960721
5 C1 Ryd(5S) -0.000000000 - 14.712823980
6 C1 Val(2p) 1.000000000 - -0.269794183
7 C1 Ryd(4p) -0.000000000 - 0.801864651
8 C1 Ryd(3p) -0.000000000 - 0.116528409
9 C1 Ryd(5p) 0.000000000 - 2.271010407
10 C1 Val(2p) 0.000000000 - -0.154796082
11 C1 Ryd(4p) 0.000000000 - 0.828148938
12 C1 Ryd(3p) 0.000000000 - 0.124885680
13 C1 Ryd(5p) 0.000000000 - 2.283271667
14 C1 Val(2p) 1.000000000 - -0.269794183
15 C1 Ryd(4p) -0.000000000 - 0.801864651
16 C1 Ryd(3p) 0.000000000 - 0.116528409
17 C1 Ryd(5p) 0.000000000 - 2.271010407
18 C1 Ryd(3d) 0.000000000 - 0.926509089
19 C1 Ryd(4d) 0.000000000 - 2.874548966
20 C1 Ryd(3d) 0.000000000 - 0.917489930
21 C1 Ryd(4d) 0.000000000 - 2.866198975
22 C1 Ryd(3d) 0.000000000 - 0.926509089
23 C1 Ryd(4d) 0.000000000 - 2.874548966
24 C1 Ryd(3d) 0.000134614 - 0.934368218
25 C1 Ryd(4d) 0.000002581 - 2.884585336
26 C1 Ryd(3d) 0.000044871 - 0.923116027
27 C1 Ryd(4d) 0.000000860 - 2.872327765

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 0.999999544 α -10.300300506
2 LP(1)C1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 1.000000000 α -0.595367194
3 LP(2)C1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.269794183
4 LP(3)C1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.269794183
5 LP*(4)C1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000004 α 0.231748090
6 RY*(1)C1 s(100.00%) 0.000000185 α 8.850960718
7 RY*(2)C1 s(100.00%) -0.000000000 α 14.712823980
8 RY*(3)C1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.801864651
9 RY*(4)C1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.116528409
10 RY*(5)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.271010407
11 RY*(6)C1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.154796082
12 RY*(7)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.828148938
13 RY*(8)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.124885680
14 RY*(9)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.283271667
15 RY*(10)C1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.801864651
16 RY*(11)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.116528409
17 RY*(12)C1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.271010407
18 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.926509089
19 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.874548966
20 RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.917489930
21 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.866198975
22 RY*(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.926509089
23 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.874548966
24 RY*(19)C1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000027 α 0.934571930
25 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000174 α 2.884622230
26 RY*(21)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000009 α 0.923185109
27 RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000058 α 2.872340134
28 CR(1)C1 s(100.00%) 0.999999458 β -10.271791458
29 LP(1)C1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 1.000000000 β -0.485551586
30 LP(2)C1 s(0.00%)p1.00(100.00%) 0.000000004 β 0.270699771
31 LP(3)C1 s(0.00%)p1.00(100.00%) 0.000000185 β 8.872592996
32 LP*(4)C1 s(100.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 β 14.740699955
33 RY*(1)C1 s(100.00%) 0.000000000 β -0.072214984
34 RY*(2)C1 s(100.00%) 0.000000000 β 0.874900658
35 RY*(3)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.140220743
36 RY*(4)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 2.331869224
37 RY*(5)C1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.123262274
38 RY*(6)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.842523388
39 RY*(7)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.129110676
40 RY*(8)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 2.297443598
41 RY*(9)C1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.072214984
42 RY*(10)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.874900658
43 RY*(11)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.140220743
44 RY*(12)C1 s(0.00%)p1.00(100.00%) 0.000000000 β 2.331869224
45 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.989841250
46 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.938085175
47 RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.024065047
48 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.974333983
49 RY*(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.989841250
50 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.938085175
51 RY*(19)C1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000032 β 0.990020601
52 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000233 β 2.937588380
53 RY*(21)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000011 β 1.012708330
54 RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000078 β 2.962085488

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 1 0.999999544 α -10.300300506
2 LP(1)C1 2 1.000000000 α -0.595367194
3 LP(2)C1 3 1.000000000 α -0.269794183
4 LP(3)C1 4 1.000000000 α -0.269794183
5 LP*(4)C1 5 0.000000004 α 0.231748090
6 RY*(1)C1 6 0.000000185 α 8.850960718
7 RY*(2)C1 7 -0.000000000 α 14.712823980
8 RY*(3)C1 8 -0.000000000 α 0.801864651
9 RY*(4)C1 9 -0.000000000 α 0.116528409
10 RY*(5)C1 10 0.000000000 α 2.271010407
11 RY*(6)C1 11 0.000000000 α -0.154796082
12 RY*(7)C1 12 0.000000000 α 0.828148938
13 RY*(8)C1 13 0.000000000 α 0.124885680
14 RY*(9)C1 14 0.000000000 α 2.283271667
15 RY*(10)C1 15 -0.000000000 α 0.801864651
16 RY*(11)C1 16 0.000000000 α 0.116528409
17 RY*(12)C1 17 0.000000000 α 2.271010407
18 RY*(13)C1 18 0.000000000 α 0.926509089
19 RY*(14)C1 19 0.000000000 α 2.874548966
20 RY*(15)C1 20 0.000000000 α 0.917489930
21 RY*(16)C1 21 0.000000000 α 2.866198975
22 RY*(17)C1 22 0.000000000 α 0.926509089
23 RY*(18)C1 23 0.000000000 α 2.874548966
24 RY*(19)C1 24 0.000000027 α 0.934571930
25 RY*(20)C1 25 0.000000174 α 2.884622230
26 RY*(21)C1 26 0.000000009 α 0.923185109
27 RY*(22)C1 27 0.000000058 α 2.872340134
28 CR(1)C1 28 0.999999457 β -10.271791453
29 LP(1)C1 29 0.999999999 β -0.485551586
30 LP(2)C1 30 0.000000004 β 0.270699771
31 LP(3)C1 31 0.000000185 β 8.872592996
32 LP*(4)C1 32 -0.000000000 β 14.740699955
33 RY*(1)C1 33 0.000000000 β -0.072214984
34 RY*(2)C1 34 0.000000000 β 0.874900658
35 RY*(3)C1 35 0.000000000 β 0.140220743
36 RY*(4)C1 36 0.000000000 β 2.331869224
37 RY*(5)C1 37 0.000000000 β -0.123262274
38 RY*(6)C1 38 0.000000000 β 0.842523388
39 RY*(7)C1 39 0.000000000 β 0.129110676
40 RY*(8)C1 40 0.000000000 β 2.297443598
41 RY*(9)C1 41 0.000000000 β -0.072214984
42 RY*(10)C1 42 0.000000000 β 0.874900658
43 RY*(11)C1 43 0.000000000 β 0.140220743
44 RY*(12)C1 44 0.000000000 β 2.331869224
45 RY*(13)C1 45 0.000000000 β 0.989841250
46 RY*(14)C1 46 0.000000000 β 2.938085175
47 RY*(15)C1 47 0.000000000 β 1.024065047
48 RY*(16)C1 48 0.000000000 β 2.974333983
49 RY*(17)C1 49 0.000000000 β 0.989841250
50 RY*(18)C1 50 0.000000000 β 2.938085175
51 RY*(19)C1 51 0.000000032 β 0.990020601
52 RY*(20)C1 52 0.000000233 β 2.937588380
53 RY*(21)C1 53 0.000000011 β 1.012708330
54 RY*(22)C1 54 0.000000078 β 2.962085488

Quote

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