WebMO Job Summary

556317: O2N(+1) nitronium, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry NO2(1+)
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -204.711827038 Hartree
Dipole Moment 0.0000 Debye
Server batch (569380)
CPU time 26.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 12.3917756 0.41334514159
c 12.3917756 0.41334514159

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 SGG 2 - -19.69257 Ha
2 SGU 2 - -19.69254 Ha
3 SGG 2 - -15.02661 Ha
4 SGG 2 - -1.71843 Ha
5 SGU 2 - -1.61298 Ha
6 SGG 2 - -1.01523 Ha
7 PIU 2 - -0.98285 Ha
8 PIU 2 - -0.98285 Ha
9 SGU 2 - -0.94598 Ha
10 PIG 2 - -0.7665 Ha
11 PIG 2 - -0.7665 Ha
12 PIU 0 - -0.42297 Ha
13 PIU 0 - -0.42297 Ha
14 SGG 0 - -0.26761 Ha
15 SGU 0 - 0.19334 Ha
16 SGG 0 - 0.24826 Ha
17 PIU 0 - 0.26859 Ha
18 PIU 0 - 0.26859 Ha
19 SGU 0 - 0.29975 Ha
20 SGG 0 - 0.44171 Ha
21 PIG 0 - 0.53496 Ha
22 PIG 0 - 0.53496 Ha
23 PIU 0 - 0.67815 Ha
24 PIU 0 - 0.67815 Ha
25 SGU 0 - 0.68458 Ha
26 DLTG 0 - 0.9849 Ha
27 DLTG 0 - 0.9849 Ha
28 PIG 0 - 1.03744 Ha
29 PIG 0 - 1.03744 Ha
30 SGG 0 - 1.08662 Ha
31 DLTU 0 - 1.34871 Ha
32 DLTU 0 - 1.34871 Ha
33 DLTG 0 - 1.67593 Ha
34 DLTG 0 - 1.67593 Ha
35 SGU 0 - 1.70698 Ha
36 PIU 0 - 1.79362 Ha
37 PIU 0 - 1.79362 Ha
38 SGG 0 - 2.32882 Ha
39 SGG 0 - 2.49941 Ha
40 SGU 0 - 2.59577 Ha
41 PIG 0 - 2.6144 Ha
42 PIG 0 - 2.6144 Ha
43 SGG 0 - 3.33153 Ha
44 SGG 0 - 3.67513 Ha
45 SGU 0 - 4.48102 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N 0.84921  
2 O 0.07540  
3 O 0.07540  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 N1 Cor(1s) 1.999999626 - -15.026579267 Hartree
2 N1 Val(2s) 0.980747314 - -0.812638329 Hartree
3 N1 Ryd(4s) 0.001008462 - 2.121138765 Hartree
4 N1 Ryd(3s) 0.000002001 - 1.207239431 Hartree
5 N1 Val(2p) 1.079171909 - -0.706326762 Hartree
6 N1 Ryd(3p) 0.000369850 - 0.294566051 Hartree
7 N1 Val(2p) 1.079171909 - -0.706326762 Hartree
8 N1 Ryd(3p) 0.000369850 - 0.294566051 Hartree
9 N1 Val(2p) 0.973775890 - -0.507813022 Hartree
10 N1 Ryd(3p) 0.018063657 - 0.308685260 Hartree
11 N1 Ryd(3d) 0.000000000 - 1.254594082 Hartree
12 N1 Ryd(3d) 0.008430096 - 1.989633821 Hartree
13 N1 Ryd(3d) 0.008430096 - 1.989633821 Hartree
14 N1 Ryd(3d) 0.000000000 - 1.254594083 Hartree
15 N1 Ryd(3d) 0.001254307 - 3.139828806 Hartree
16 O2 Cor(1s) 1.999995152 - -19.692097771 Hartree
17 O2 Val(2s) 1.741726175 - -1.137353469 Hartree
18 O2 Ryd(3s) 0.001274446 - 1.547406377 Hartree
19 O2 Ryd(4s) 0.000029859 - 3.649984364 Hartree
20 O2 Val(2p) 1.447702592 - -0.710620617 Hartree
21 O2 Ryd(3p) 0.001787620 - 0.605550122 Hartree
22 O2 Val(2p) 1.447702592 - -0.710620617 Hartree
23 O2 Ryd(3p) 0.001787620 - 0.605550122 Hartree
24 O2 Val(2p) 1.263595093 - -0.668416693 Hartree
25 O2 Ryd(3p) 0.000687637 - 0.615134941 Hartree
26 O2 Ryd(3d) 0.000000000 - 1.377471562 Hartree
27 O2 Ryd(3d) 0.006523861 - 1.693557896 Hartree
28 O2 Ryd(3d) 0.006523861 - 1.693557896 Hartree
29 O2 Ryd(3d) 0.000000000 - 1.377471564 Hartree
30 O2 Ryd(3d) 0.005266009 - 2.270898732 Hartree
31 O3 Cor(1s) 1.999995152 - -19.692097771 Hartree
32 O3 Val(2s) 1.741726175 - -1.137353469 Hartree
33 O3 Ryd(3s) 0.001274446 - 1.547406377 Hartree
34 O3 Ryd(4s) 0.000029859 - 3.649984364 Hartree
35 O3 Val(2p) 1.447702592 - -0.710620617 Hartree
36 O3 Ryd(3p) 0.001787620 - 0.605550122 Hartree
37 O3 Val(2p) 1.447702592 - -0.710620617 Hartree
38 O3 Ryd(3p) 0.001787620 - 0.605550122 Hartree
39 O3 Val(2p) 1.263595093 - -0.668416693 Hartree
40 O3 Ryd(3p) 0.000687637 - 0.615134941 Hartree
41 O3 Ryd(3d) 0.000000000 - 1.377471562 Hartree
42 O3 Ryd(3d) 0.006523861 - 1.693557896 Hartree
43 O3 Ryd(3d) 0.006523861 - 1.693557896 Hartree
44 O3 Ryd(3d) 0.000000000 - 1.377471564 Hartree
45 O3 Ryd(3d) 0.005266009 - 2.270898732 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)N1 s(100.00%) 1.999999626 - -15.026579267 Hartree
2 CR(1)O2 s(100.00%) 1.999995152 - -19.692097771 Hartree
3 CR(1)O3 s(100.00%) 1.999995152 - -19.692097771 Hartree
4 LP(1)O2 s(75.39%)p0.33(24.58%)d0.00(0.04%) 1.971623325 - -1.082608706 Hartree
5 LP(1)O3 s(75.39%)p0.33(24.58%)d0.00(0.04%) 1.971623325 - -1.082608706 Hartree
6 LP(2)O3 s(0.00%)p1.00(99.56%)d0.00(0.44%) 1.454168828 - -0.711659034 Hartree
7 LP(3)O3 s(0.00%)p1.00(99.56%)d0.00(0.44%) 1.454168828 - -0.711659034 Hartree
8 BD(1)N1(O2) 1s(49.95%)p1.00(50.00%)d0.00(0.05%) 0.978435106 - -0.655062438 Hartree
9 BD(1)O2(N1) 2s(24.64%)p3.04(74.92%)d0.02(0.43%) 1.040323889 - -0.711943273 Hartree
10 BD(2)N1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.075698179 - -0.699184986 Hartree
11 BD(2)O2(N1) 2s(0.00%)p1.00(99.52%)d0.00(0.48%) 1.453878843 - -0.710063711 Hartree
12 BD(3)N1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.075698179 - -0.699184986 Hartree
13 BD(3)O2(N1) 2s(0.00%)p1.00(99.52%)d0.00(0.48%) 1.453878843 - -0.710063711 Hartree
14 BD(1)N1(O3) 1s(49.95%)p1.00(50.00%)d0.00(0.05%) 0.978435106 - -0.655062438 Hartree
15 BD(1)O3(N1) 3s(24.64%)p3.04(74.92%)d0.02(0.43%) 1.040323889 - -0.711943273 Hartree
16 RY(1)N1 s(0.00%)p1.00(100.00%) 0.016570119 - 0.310609881 Hartree
17 RY(2)N1 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.012273675 - 1.979950510 Hartree
18 RY(3)N1 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.012273675 - 1.979950510 Hartree
19 RY(4)N1 s(72.41%)p0.00(0.00%)d0.38(27.59%) 0.001406474 - 2.605527595 Hartree
20 RY(5)N1 s(57.49%)p0.00(0.00%)d0.74(42.51%) 0.000004753 - 2.226690888 Hartree
21 RY(6)N1 s(70.20%)p0.00(0.00%)d0.42(29.80%) 0.000000074 - 1.623737423 Hartree
22 RY(7)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.254594082 Hartree
23 RY(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.297107586 Hartree
24 RY(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.297107586 Hartree
25 RY(10)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.254594083 Hartree
26 RY(1)O2 s(0.00%)p1.00(96.91%)d0.03(3.09%) 0.002135230 - 0.602358852 Hartree
27 RY(2)O2 s(0.00%)p1.00(96.91%)d0.03(3.09%) 0.002135230 - 0.602358852 Hartree
28 RY(3)O2 s(48.72%)p0.83(40.49%)d0.22(10.79%) 0.000614607 - 1.738734059 Hartree
29 RY(4)O2 s(62.38%)p0.39(24.56%)d0.21(13.06%) 0.000016087 - 2.464137157 Hartree
30 RY(5)O2 s(63.93%)p0.54(34.74%)d0.02(1.33%) 0.000001264 - 2.035194951 Hartree
31 RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471562 Hartree
32 RY(7)O2 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696192261 Hartree
33 RY(8)O2 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696192261 Hartree
34 RY(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471564 Hartree
35 RY(10)O2 s(24.94%)p0.03(0.71%)d2.98(74.34%) 0.000000047 - 1.834140064 Hartree
36 RY(1)O3 s(0.00%)p1.00(96.88%)d0.03(3.12%) 0.001845245 - 0.603954175 Hartree
37 RY(2)O3 s(0.00%)p1.00(96.88%)d0.03(3.12%) 0.001845245 - 0.603954175 Hartree
38 RY(3)O3 s(48.72%)p0.83(40.49%)d0.22(10.79%) 0.000614607 - 1.738734059 Hartree
39 RY(4)O3 s(62.38%)p0.39(24.56%)d0.21(13.06%) 0.000016087 - 2.464137162 Hartree
40 RY(5)O3 s(63.93%)p0.54(34.74%)d0.02(1.33%) 0.000001264 - 2.035194953 Hartree
41 RY(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471562 Hartree
42 RY(7)O3 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696192261 Hartree
43 RY(8)O3 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696192261 Hartree
44 RY(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471564 Hartree
45 RY(10)O3 s(24.94%)p0.03(0.71%)d2.98(74.34%) 0.000000047 - 1.834140057 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)N1 63 1.999999626 - -15.026579267 Hartree
2 CR(1)O2 64 1.999995152 - -19.692097771 Hartree
3 CR(1)O3 65 1.999995152 - -19.692097771 Hartree
4 LP(1)O2 66 1.971623325 - -1.082608706 Hartree
5 LP(1)O3 67 1.971623325 - -1.082608706 Hartree
6 LP(2)O3 68 1.454168828 - -0.711659034 Hartree
7 LP(3)O3 69 1.454168828 - -0.711659034 Hartree
8 BD(1)N1-O2 70, 71 1.999465298 - -1.543698801 Hartree
9 BD(2)N1-O2 72, 73 1.998154755 - -0.913163080 Hartree
10 BD(3)N1-O2 74, 75 1.998154755 - -0.913163080 Hartree
11 BD(1)N1-O3 76, 77 1.999465298 - -1.543698801 Hartree
12 BD*(1)N1-O2 0.019293697 - 0.176693090 Hartree
13 BD*(2)N1-O2 0.531422267 β -0.496085617 Hartree
14 BD*(3)N1-O2 0.531422267 β -0.496085617 Hartree
15 BD*(1)N1-O3 0.019293697 β 0.176693090 Hartree
16 RY(1)N1 78 0.016570119 β 0.310609881 Hartree
17 RY(2)N1 79 0.012273675 β 1.979950510 Hartree
18 RY(3)N1 80 0.012273675 β 1.979950510 Hartree
19 RY(4)N1 81 0.001406474 β 2.605527595 Hartree
20 RY(5)N1 82 0.000004753 β 2.226690888 Hartree
21 RY(6)N1 83 0.000000074 β 1.623737423 Hartree
22 RY(7)N1 84 0.000000000 β 1.254594082 Hartree
23 RY(8)N1 85 0.000000000 β 0.297107586 Hartree
24 RY(9)N1 86 0.000000000 β 0.297107586 Hartree
25 RY(10)N1 87 0.000000000 β 1.254594083 Hartree
26 RY(1)O2 88 0.002135230 β 0.602358852 Hartree
27 RY(2)O2 89 0.002135230 β 0.602358852 Hartree
28 RY(3)O2 90 0.000614607 β 1.738734059 Hartree
29 RY(4)O2 91 0.000016087 β 2.464137157 Hartree
30 RY(5)O2 92 0.000001264 β 2.035194951 Hartree
31 RY(6)O2 93 0.000000000 β 1.377471562 Hartree
32 RY(7)O2 94 0.000000000 β 1.696192261 Hartree
33 RY(8)O2 95 0.000000000 β 1.696192261 Hartree
34 RY(9)O2 96 0.000000000 β 1.377471564 Hartree
35 RY(10)O2 97 0.000000047 β 1.834140064 Hartree
36 RY(1)O3 98 0.001845245 β 0.603954175 Hartree
37 RY(2)O3 99 0.001845245 β 0.603954175 Hartree
38 RY(3)O3 100 0.000614607 β 1.738734059 Hartree
39 RY(4)O3 101 0.000016087 β 2.464137162 Hartree
40 RY(5)O3 102 0.000001264 β 2.035194953 Hartree
41 RY(6)O3 103 0.000000000 β 1.377471562 Hartree
42 RY(7)O3 104 0.000000000 β 1.696192261 Hartree
43 RY(8)O3 105 0.000000000 β 1.696192261 Hartree
44 RY(9)O3 106 0.000000000 β 1.377471564 Hartree
45 RY(10)O3 107 0.000000047 β 1.834140057 Hartree

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