WebMO Job Summary

385496: CO carbon monoxide NBO7, 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,NBO7Read)
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 (387079)
CPU time 36.5 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 0.49228  
2 O -0.49228  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1s) 1.999983629 - -10.293676494
2 C1 Val(2s) 1.641384555 - -0.343739614
3 C1 Ryd(3s) 0.026808075 - 0.700163646
4 C1 Ryd(4s) 0.000046464 - 0.849370656
5 C1 Ryd(5s) 0.000000294 - 17.953893646
6 C1 Val(2p) 0.457402396 - -0.104750095
7 C1 Ryd(4p) 0.000022850 - 0.995052087
8 C1 Ryd(5p) 0.000002233 - 2.043750492
9 C1 Ryd(3p) 0.000020211 - 0.203773294
10 C1 Val(2p) 0.457402396 - -0.104750095
11 C1 Ryd(4p) 0.000022850 - 0.995052087
12 C1 Ryd(5p) 0.000002233 - 2.043750492
13 C1 Ryd(3p) 0.000020211 - 0.203773294
14 C1 Val(2p) 0.907137109 - 0.062385608
15 C1 Ryd(4p) 0.010195326 - 1.183603044
16 C1 Ryd(5p) 0.000326751 - 1.856024960
17 C1 Ryd(3p) 0.000044041 - 2.382424547
18 C1 Ryd(3d) 0.000000000 - 1.700145764
19 C1 Ryd(4d) 0.000000000 - 2.202881785
20 C1 Ryd(3d) 0.001954838 - 2.314532847
21 C1 Ryd(4d) 0.000001668 - 2.121141193
22 C1 Ryd(3d) 0.001954838 - 2.314532847
23 C1 Ryd(4d) 0.000001668 - 2.121141193
24 C1 Ryd(3d) 0.000000000 - 1.700145742
25 C1 Ryd(4d) 0.000000000 - 2.202881682
26 C1 Ryd(3d) 0.002947510 - 2.862916758
27 C1 Ryd(4d) 0.000041725 - 2.657358988
28 O2 Cor(1s) 1.999996318 - -19.236986923
29 O2 Val(2s) 1.729013413 - -0.793927316
30 O2 Ryd(3s) 0.005977459 - 1.023208204
31 O2 Ryd(4s) 0.000084818 - 3.017802402
32 O2 Ryd(5s) 0.000000020 - 47.623166380
33 O2 Val(2p) 1.533630373 - -0.367999751
34 O2 Ryd(3p) 0.000013333 - 0.965683388
35 O2 Ryd(5p) 0.000008391 - 3.223012570
36 O2 Ryd(4p) 0.000000011 - 2.005847796
37 O2 Val(2p) 1.533630373 - -0.367999751
38 O2 Ryd(3p) 0.000013333 - 0.965683388
39 O2 Ryd(5p) 0.000008391 - 3.223012570
40 O2 Ryd(4p) 0.000000011 - 2.005847796
41 O2 Val(2p) 1.659240864 - -0.395304975
42 O2 Ryd(3p) 0.001040458 - 1.546216474
43 O2 Ryd(5p) 0.000058340 - 5.277785966
44 O2 Ryd(4p) 0.000000761 - 3.167543590
45 O2 Ryd(3d) 0.000000000 - 1.452528368
46 O2 Ryd(4d) 0.000000000 - 6.596679375
47 O2 Ryd(3d) 0.006943432 - 1.656008114
48 O2 Ryd(4d) 0.000000263 - 6.859239032
49 O2 Ryd(3d) 0.006943432 - 1.656008114
50 O2 Ryd(4d) 0.000000263 - 6.859239032
51 O2 Ryd(3d) 0.000000000 - 1.452528369
52 O2 Ryd(4d) 0.000000000 - 6.596679398
53 O2 Ryd(3d) 0.015671150 - 2.113440861
54 O2 Ryd(4d) 0.000000921 - 7.066877696

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 1.999983629 - -10.293676494
2 CR(1)O2 s(100.00%) 1.999996318 - -19.236986923
3 LP(1)C1 s(75.28%)p0.33(24.67%)d0.00(0.05%) 1.998361636 - -0.422405040
4 LP(1)O2 s(54.71%)p0.83(45.14%)d0.00(0.14%) 1.992009685 - -0.658514731
5 BD(1)C1(O2) 1s(27.51%)p2.62(72.15%)d0.01(0.34%) 0.582570642 - 0.245188227
6 BD(1)O2(C1) 2s(45.47%)p1.18(53.65%)d0.02(0.88%) 1.417429855 - -0.525701152
7 BD(2)C1(O2) 1s(0.00%)p1.00(99.57%)d0.00(0.43%) 0.459404195 - -0.098375066
8 BD(2)O2(C1) 2s(0.00%)p1.00(99.55%)d0.00(0.45%) 1.540595805 - -0.370951898
9 BD(3)C1(O2) 1s(0.00%)p1.00(99.57%)d0.00(0.43%) 0.459404195 - -0.098375066
10 BD(3)O2(C1) 2s(0.00%)p1.00(99.55%)d0.00(0.45%) 1.540595805 - -0.370951898
11 RY(1)C1 s(44.60%)p1.23(54.97%)d0.01(0.42%) 0.007992421 - 1.243542374
12 RY(2)C1 s(24.10%)p0.68(16.35%)d2.47(59.55%) 0.000005795 - 2.614610034
13 RY(3)C1 s(22.42%)p3.20(71.67%)d0.26(5.91%) 0.000001353 - 3.039448599
14 RY(4)C1 s(52.66%)p0.11(5.78%)d0.79(41.56%) 0.000000000 - 1.249121141
15 RY(5)C1 s(91.51%)p0.09(8.48%)d0.00(0.00%) 0.000000000 - 15.038090824
16 RY(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.996993814
17 RY(7)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.043786751
18 RY(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.203790897
19 RY(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.996993814
20 RY(10)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.043786751
21 RY(11)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.203790896
22 RY(12)C1 s(16.01%)p2.52(40.37%)d2.72(43.61%) 0.000000000 - 2.576779640
23 RY(13)C1 s(1.34%)p73.40(98.65%)d0.00(0.00%) 0.000000000 - 2.799070636
24 RY(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.700145764
25 RY(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.202881785
26 RY(16)C1 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000000000 - 2.306352035
27 RY(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.120951388
28 RY(18)C1 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000000000 - 2.306352035
29 RY(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.120951388
30 RY(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.700145742
31 RY(21)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.202881682
32 RY(22)C1 s(44.55%)p0.15(6.90%)d1.09(48.55%) 0.000000000 - 1.780955806
33 RY(1)O2 s(44.26%)p0.88(38.85%)d0.38(16.89%) 0.001640923 - 1.001802915
34 RY(2)O2 s(17.52%)p4.27(74.81%)d0.44(7.66%) 0.000007256 - 5.815955024
35 RY(3)O2 s(40.12%)p0.87(34.83%)d0.62(25.05%) 0.000000000 - 4.060117194
36 RY(4)O2 s(76.06%)p0.08(5.91%)d0.24(18.04%) 0.000000000 - 38.271891816
37 RY(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.965836708
38 RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.223011816
39 RY(7)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.005849527
40 RY(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.965836708
41 RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.223011816
42 RY(10)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.005849527
43 RY(11)O2 s(38.25%)p0.80(30.53%)d0.82(31.22%) 0.000000000 - 6.279930877
44 RY(12)O2 s(18.16%)p2.87(52.14%)d1.63(29.69%) 0.000000486 - 3.453817462
45 RY(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.452528368
46 RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.596679375
47 RY(15)O2 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000000000 - 1.658824907
48 RY(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.859220089
49 RY(17)O2 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000000000 - 1.658824907
50 RY(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.859220089
51 RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.452528369
52 RY(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.596679398
53 RY(21)O2 s(56.15%)p0.46(25.94%)d0.32(17.91%) 0.000000000 - 4.078270685
54 RY(22)O2 s(9.30%)p4.11(38.18%)d5.65(52.52%) 0.000000000 - 7.869239192

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 3214 1.999983629 - -10.293676494
2 CR(1)O2 3215 1.999996318 - -19.236986923
3 LP(1)C1 3216 1.998361636 - -0.422405040
4 LP(1)O2 3217 1.992009685 - -0.658514731
5 BD(1)C1-O2 3218, 3219 2.000000000 - -1.063625453
6 BD(2)C1-O2 3220, 3221 2.000000000 - -0.486771277
7 BD(3)C1-O2 3222, 3223 2.000000000 - -0.486771277
8 BD*(1)C1-O2 0.000000497 - 0.783112528
9 BD*(2)C1-O2 0.000000000 - 0.017444313
10 BD*(3)C1-O2 0.000000000 - 0.017444313
11 RY(1)C1 3224 0.007992421 - 1.243542374
12 RY(2)C1 3225 0.000005795 - 2.614610034
13 RY(3)C1 3226 0.000001353 - 3.039448599
14 RY(4)C1 3227 0.000000000 - 1.249121141
15 RY(5)C1 3228 0.000000000 - 15.038090824
16 RY(6)C1 3229 0.000000000 - 0.996993814
17 RY(7)C1 3230 0.000000000 - 2.043786751
18 RY(8)C1 3231 0.000000000 - 0.203790897
19 RY(9)C1 3232 0.000000000 - 0.996993814
20 RY(10)C1 3233 0.000000000 - 2.043786751
21 RY(11)C1 3234 0.000000000 - 0.203790896
22 RY(12)C1 3235 0.000000000 - 2.576779640
23 RY(13)C1 3236 0.000000000 - 2.799070636
24 RY(14)C1 3237 0.000000000 - 1.700145764
25 RY(15)C1 3238 0.000000000 - 2.202881785
26 RY(16)C1 3239 0.000000000 - 2.306352035
27 RY(17)C1 3240 0.000000000 - 2.120951388
28 RY(18)C1 3241 0.000000000 - 2.306352035
29 RY(19)C1 3242 0.000000000 - 2.120951388
30 RY(20)C1 3243 0.000000000 - 1.700145742
31 RY(21)C1 3244 0.000000000 - 2.202881682
32 RY(22)C1 3245 0.000000000 - 1.780955806
33 RY(1)O2 3246 0.001640923 - 1.001802915
34 RY(2)O2 3247 0.000007256 - 5.815955024
35 RY(3)O2 3248 0.000000000 - 4.060117194
36 RY(4)O2 3249 0.000000000 - 38.271891816
37 RY(5)O2 3250 0.000000000 - 0.965836708
38 RY(6)O2 3251 0.000000000 - 3.223011816
39 RY(7)O2 3252 0.000000000 - 2.005849527
40 RY(8)O2 3253 0.000000000 - 0.965836708
41 RY(9)O2 3254 0.000000000 - 3.223011816
42 RY(10)O2 3255 0.000000000 - 2.005849527
43 RY(11)O2 3256 0.000000000 - 6.279930877
44 RY(12)O2 3257 0.000000486 - 3.453817462
45 RY(13)O2 3258 0.000000000 - 1.452528368
46 RY(14)O2 3259 0.000000000 - 6.596679375
47 RY(15)O2 3260 0.000000000 - 1.658824907
48 RY(16)O2 3261 0.000000000 - 6.859220089
49 RY(17)O2 3262 0.000000000 - 1.658824907
50 RY(18)O2 3263 0.000000000 - 6.859220089
51 RY(19)O2 3264 0.000000000 - 1.452528369
52 RY(20)O2 3265 0.000000000 - 6.596679398
53 RY(21)O2 3266 0.000000000 - 4.078270685
54 RY(22)O2 3267 0.000000000 - 7.869239192

Quote

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951