WebMO Job Summary

385404: CO carbon monoxide, 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 CO
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -113.352011655 Hartree
Dipole Moment 0.0975 Debye
Server class (386987)
CPU time 66.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 58.1737680 1.94046802872
c 58.1737680 1.94046802872

Partial Charges

Atom Symbol Charge
1 C 0.059035  
2 O -0.059035  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.23773
2 - 2 - -10.29408
3 - 2 - -1.17789
4 - 2 - -0.5867
5 - 2 - -0.48677
6 - 2 - -0.48677
7 - 2 - -0.38779
8 - 0 - -0.04117
9 - 0 - -0.04117
10 - 0 - 0.02707
11 - 0 - 0.05801
12 - 0 - 0.06944
13 - 0 - 0.06944
14 - 0 - 0.17432
15 - 0 - 0.20531
16 - 0 - 0.20531
17 - 0 - 0.25615
18 - 0 - 0.37783
19 - 0 - 0.52064
20 - 0 - 0.52064
21 - 0 - 0.62177
22 - 0 - 0.62177
23 - 0 - 0.62419
24 - 0 - 0.83737
25 - 0 - 0.84195
26 - 0 - 0.84195
27 - 0 - 0.93268
28 - 0 - 1.01578
29 - 0 - 1.01578
30 - 0 - 1.34048
31 - 0 - 1.4001
32 - 0 - 1.50905
33 - 0 - 1.50905
34 - 0 - 1.91529
35 - 0 - 1.91529
36 - 0 - 2.43092
37 - 0 - 2.69
38 - 0 - 2.69
39 - 0 - 3.07772
40 - 0 - 3.17739
41 - 0 - 3.17739
42 - 0 - 3.34864
43 - 0 - 3.34864
44 - 0 - 3.71376
45 - 0 - 4.9371
46 - 0 - 4.9371
47 - 0 - 5.88131
48 - 0 - 6.64402
49 - 0 - 6.64402
50 - 0 - 6.89908
51 - 0 - 6.89908
52 - 0 - 7.10813
53 - 0 - 23.91314
54 - 0 - 49.81156
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.48982  
2 O -0.48982  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999795785 - -10.156833849
2 C1 Val(2S) 1.638836716 - -0.446182558
3 C1 Ryd(3S) 0.028468460 - 0.609545933
4 C1 Ryd(4S) 0.000053188 - 4.979104164
5 C1 Ryd(5S) 0.000000830 - 18.445856475
6 C1 Val(2p) 0.457643188 - -0.103989135
7 C1 Ryd(4p) 0.000029974 - 1.023463536
8 C1 Ryd(5p) 0.000001433 - 2.045919474
9 C1 Ryd(3p) 0.000029416 - 0.188637345
10 C1 Val(2p) 0.457643188 - -0.103989135
11 C1 Ryd(4p) 0.000029974 - 1.023463536
12 C1 Ryd(5p) 0.000001433 - 2.045919474
13 C1 Ryd(3p) 0.000029416 - 0.188637345
14 C1 Val(2p) 0.911859419 - 0.037649102
15 C1 Ryd(4p) 0.010634887 - 1.193093510
16 C1 Ryd(5p) 0.000311035 - 1.754648305
17 C1 Ryd(3p) 0.000068181 - 0.280751902
18 C1 Ryd(4d) 0.000000000 - 2.279302281
19 C1 Ryd(3d) 0.000000000 - 1.682902719
20 C1 Ryd(4d) 0.001596714 - 2.716312644
21 C1 Ryd(3d) 0.000004844 - 2.047529113
22 C1 Ryd(4d) 0.001596714 - 2.716312644
23 C1 Ryd(3d) 0.000004844 - 2.047529113
24 C1 Ryd(4d) 0.000000000 - 2.279302242
25 C1 Ryd(3d) -0.000000000 - 1.682902633
26 C1 Ryd(4d) 0.001506030 - 3.453167395
27 C1 Ryd(3d) 0.000030322 - 2.556627451
28 O2 Cor(1S) 1.999732386 - -18.963699010
29 O2 Val(2S) 1.725865473 - -1.029966072
30 O2 Ryd(3S) 0.004509270 - 0.778580295
31 O2 Ryd(4S) 0.000135782 - 1.626235097
32 O2 Ryd(5S) 0.000000001 - 49.354169077
33 O2 Val(2p) 1.532877379 - -0.367473140
34 O2 Ryd(3p) 0.000011838 - 0.921172317
35 O2 Ryd(5p) 0.000006867 - 3.439497470
36 O2 Ryd(4p) 0.000000220 - 1.751615647
37 O2 Val(2p) 1.532877379 - -0.367473140
38 O2 Ryd(3p) 0.000011838 - 0.921172317
39 O2 Ryd(5p) 0.000006867 - 3.439497470
40 O2 Ryd(4p) 0.000000220 - 1.751615647
41 O2 Val(2p) 1.660714317 - -0.431032794
42 O2 Ryd(3p) 0.001003226 - 1.087193738
43 O2 Ryd(5p) 0.000074429 - 4.524403355
44 O2 Ryd(4p) 0.000020620 - 1.558694844
45 O2 Ryd(3d) 0.000000000 - 1.403074338
46 O2 Ryd(4d) 0.000000000 - 6.586955954
47 O2 Ryd(3d) 0.007794216 - 1.502765633
48 O2 Ryd(4d) 0.000003911 - 6.749840062
49 O2 Ryd(3d) 0.007794216 - 1.502765633
50 O2 Ryd(4d) 0.000003911 - 6.749840062
51 O2 Ryd(3d) -0.000000000 - 1.403074338
52 O2 Ryd(4d) 0.000000000 - 6.586955977
53 O2 Ryd(3d) 0.016370955 - 2.079563431
54 O2 Ryd(4d) 0.000008689 - 6.988978469

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(27.90%)p2.58(71.91%)d0.01(0.19%) 0.584357201 - 0.190561417
2 BD(1)O2(C1) 2s(45.74%)p1.17(53.34%)d0.02(0.92%) 1.415644575 - -0.661310996
3 BD(2)C1(O2) 1s(0.00%)p1.00(99.65%)d0.00(0.35%) 0.459305569 - -0.098825400
4 BD(2)O2(C1) 2s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.540694431 - -0.371118427
5 BD(3)C1(O2) 1s(0.00%)p1.00(99.65%)d0.00(0.35%) 0.459305569 - -0.098825400
6 BD(3)O2(C1) 2s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.540694431 - -0.371118427
7 CR(1)C1 s(100.00%) 1.999795701 - -10.157006514
8 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999731568 - -18.964702965
9 LP(1)C1 s(75.08%)p0.33(24.90%)d0.00(0.02%) 1.998557148 - -0.495824089
10 LP(1)O2 s(54.36%)p0.84(45.49%)d0.00(0.15%) 1.991418657 - -0.794042524
11 RY*(1)C1 s(43.70%)p1.28(55.89%)d0.01(0.41%) 0.008786160 - 1.210092195
12 RY*(2)C1 s(35.90%)p1.64(58.82%)d0.15(5.28%) 0.000057583 - 0.897410365
13 RY*(3)C1 s(99.40%)p0.01(0.60%)d0.00(0.00%) 0.000000223 - 19.078741530
14 RY*(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.025772322
15 RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.045891884
16 RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.188592572
17 RY*(7)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.025772322
18 RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.045891884
19 RY*(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.188592572
20 RY*(10)C1 s(92.15%)p0.09(7.85%)d0.00(0.00%) 0.000002849 - 4.371381586
21 RY*(11)C1 s(22.33%)p3.16(70.66%)d0.31(7.01%) 0.000000004 - 1.605384282
22 RY*(12)C1 s(3.08%)p31.35(96.71%)d0.07(0.21%) 0.000002721 - 0.233212363
23 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.279302281
24 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.682902719
25 RY*(15)C1 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000000000 - 2.709035416
26 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.047406183
27 RY*(17)C1 s(0.00%)p1.00(0.35%)d99.99(99.65%) -0.000000000 - 2.709035416
28 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.047406183
29 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.279302242
30 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.682902633
31 RY*(21)C1 s(0.43%)p6.81(2.90%)d99.99(96.68%) 0.000005198 - 3.179663802
32 RY*(22)C1 s(0.03%)p99.99(9.78%)d99.99(90.20%) 0.000000065 - 2.593810894
33 RY*(1)O2 s(32.52%)p1.27(41.22%)d0.81(26.25%) 0.001570113 - 1.021453773
34 RY*(2)O2 s(39.02%)p0.72(27.95%)d0.85(33.03%) 0.000056066 - 1.211227867
35 RY*(3)O2 s(2.52%)p31.96(80.62%)d6.68(16.86%) 0.000010858 - 1.644035131
36 RY*(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.921343837
37 RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.439521211
38 RY*(6)O2 s(0.00%)p1.00(100.00%) -0.000000000 - 1.751610506
39 RY*(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.921343837
40 RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.439521211
41 RY*(9)O2 s(0.00%)p1.00(100.00%) -0.000000000 - 1.751610506
42 RY*(10)O2 s(28.36%)p2.16(61.29%)d0.36(10.35%) 0.000002296 - 1.116068815
43 RY*(11)O2 s(3.03%)p28.97(87.67%)d3.07(9.30%) 0.000000000 - 4.695621454
44 RY*(12)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 - 49.364572011
45 RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.403074338
46 RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.586955954
47 RY*(15)O2 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000000 - 1.506246605
48 RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.749814257
49 RY*(17)O2 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000000 - 1.506246605
50 RY*(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.749814257
51 RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.403074338
52 RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.586955977
53 RY*(21)O2 s(94.08%)p0.02(2.20%)d0.04(3.72%) 0.000001016 - 1.983870542
54 RY*(22)O2 s(0.37%)p0.54(0.20%)d99.99(99.43%) -0.000000000 - 6.956327322

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 94, 95 2.000000000 - -1.256727271
2 BD(2)C1-O2 96, 97 2.000000000 - -0.486771277
3 BD(3)C1-O2 98, 99 2.000000000 - -0.486771277
4 CR(1)C1 100 1.999795701 - -10.157006514
5 CR(1)O2 101 1.999731568 - -18.964702965
6 LP(1)C1 102 1.998557148 - -0.495824089
7 LP(1)O2 103 1.991418657 - -0.794042524
8 RY*(1)C1 104 0.008786160 - 1.210092195
9 RY*(2)C1 105 0.000057583 - 0.897410365
10 RY*(3)C1 106 0.000000223 - 19.078741530
11 RY*(4)C1 107 0.000000000 - 1.025772322
12 RY*(5)C1 108 -0.000000000 - 2.045891884
13 RY*(6)C1 109 0.000000000 - 0.188592572
14 RY*(7)C1 110 0.000000000 - 1.025772322
15 RY*(8)C1 111 0.000000000 - 2.045891884
16 RY*(9)C1 112 -0.000000000 - 0.188592572
17 RY*(10)C1 113 0.000002849 - 4.371381586
18 RY*(11)C1 114 0.000000004 - 1.605384282
19 RY*(12)C1 115 0.000002721 - 0.233212363
20 RY*(13)C1 116 0.000000000 - 2.279302281
21 RY*(14)C1 117 0.000000000 - 1.682902719
22 RY*(15)C1 118 0.000000000 - 2.709035416
23 RY*(16)C1 119 0.000000000 - 2.047406183
24 RY*(17)C1 120 -0.000000000 - 2.709035416
25 RY*(18)C1 121 0.000000000 - 2.047406183
26 RY*(19)C1 122 0.000000000 - 2.279302242
27 RY*(20)C1 123 -0.000000000 - 1.682902633
28 RY*(21)C1 124 0.000005198 - 3.179663802
29 RY*(22)C1 125 0.000000065 - 2.593810894
30 RY*(1)O2 126 0.001570113 - 1.021453773
31 RY*(2)O2 127 0.000056066 - 1.211227867
32 RY*(3)O2 128 0.000010858 - 1.644035131
33 RY*(4)O2 129 0.000000000 - 0.921343837
34 RY*(5)O2 130 0.000000000 - 3.439521211
35 RY*(6)O2 131 -0.000000000 - 1.751610506
36 RY*(7)O2 132 -0.000000000 - 0.921343837
37 RY*(8)O2 133 0.000000000 - 3.439521211
38 RY*(9)O2 134 -0.000000000 - 1.751610506
39 RY*(10)O2 135 0.000002296 - 1.116068815
40 RY*(11)O2 136 0.000000000 - 4.695621454
41 RY*(12)O2 137 -0.000000000 - 49.364572011
42 RY*(13)O2 138 0.000000000 - 1.403074338
43 RY*(14)O2 139 0.000000000 - 6.586955954
44 RY*(15)O2 140 -0.000000000 - 1.506246605
45 RY*(16)O2 141 -0.000000000 - 6.749814257
46 RY*(17)O2 142 0.000000000 - 1.506246605
47 RY*(18)O2 143 0.000000000 - 6.749814257
48 RY*(19)O2 144 -0.000000000 - 1.403074338
49 RY*(20)O2 145 0.000000000 - 6.586955977
50 RY*(21)O2 146 0.000001016 - 1.983870542
51 RY*(22)O2 147 -0.000000000 - 6.956327322
52 BD*(1)C1-O2 0.000001776 - 0.785977692
53 BD*(2)C1-O2 0.000000000 - 0.016827451
54 BD*(3)C1-O2 0.000000000 - 0.016827451

Quote

TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING