WebMO Job Summary

323248: O2N(+1) EAS electrophile, 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 -204.711827412 Hartree
Dipole Moment 0.0000 Debye
Server batch (331001)
CPU time 1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 12.3919072 0.41334953129
c 12.3919072 0.41334953129

Partial Charges

Atom Symbol Charge
1 N 1.191317  
2 O -0.095658  
3 O -0.095658  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 SGG 2 - -19.69256 Ha
2 SGU 2 - -19.69254 Ha
3 SGG 2 - -15.02661 Ha
4 SGG 2 - -1.71844 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 - -0.76650 Ha
11 PIG 2 - -0.76650 Ha
12 PIU 0 - -0.42296 Ha
13 PIU 0 - -0.42296 Ha
14 SGG 0 - -0.26760 Ha
15 SGU 0 - 0.19336 Ha
16 SGG 0 - 0.24826 Ha
17 PIU 0 - 0.26858 Ha
18 PIU 0 - 0.26858 Ha
19 SGU 0 - 0.29976 Ha
20 SGG 0 - 0.44171 Ha
21 PIG 0 - 0.53496 Ha
22 PIG 0 - 0.53496 Ha
23 PIU 0 - 0.67814 Ha
24 PIU 0 - 0.67814 Ha
25 SGU 0 - 0.68459 Ha
26 DLTG 0 - 0.98489 Ha
27 DLTG 0 - 0.98490 Ha
28 PIG 0 - 1.03745 Ha
29 PIG 0 - 1.03745 Ha
30 SGG 0 - 1.08661 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 - 1.70703 Ha
36 PIU 0 - 1.79363 Ha
37 PIU 0 - 1.79363 Ha
38 SGG 0 - 2.32883 Ha
39 SGG 0 - 2.49941 Ha
40 SGU 0 - 2.59578 Ha
41 PIG 0 - 2.61441 Ha
42 PIG 0 - 2.61441 Ha
43 SGG 0 - 3.33153 Ha
44 SGG 0 - 3.67515 Ha
45 SGU 0 - 4.48109 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 - -15.026578656 Hartree
2 N1 Val(2s) 0.980740323 - -0.812629752 Hartree
3 N1 Ryd(3s) 0.001008481 - 2.121138877 Hartree
4 N1 Ryd(4s) 0.000002001 - 1.207213349 Hartree
5 N1 Val(2p) 1.079174104 - -0.706327118 Hartree
6 N1 Ryd(3p) 0.000369840 - 0.294556862 Hartree
7 N1 Val(2p) 1.079174104 - -0.706327118 Hartree
8 N1 Ryd(3p) 0.000369840 - 0.294556862 Hartree
9 N1 Val(2p) 0.973777670 - -0.507808329 Hartree
10 N1 Ryd(3p) 0.018063658 - 0.308699612 Hartree
11 N1 Ryd(3d) 0.000000000 - 1.254594866 Hartree
12 N1 Ryd(3d) 0.008430292 - 1.989643880 Hartree
13 N1 Ryd(3d) 0.008430292 - 1.989643880 Hartree
14 N1 Ryd(3d) 0.000000000 - 1.254589719 Hartree
15 N1 Ryd(3d) 0.001254309 - 3.139858895 Hartree
16 O2 Cor(1s) 1.999995152 - -19.692096673 Hartree
17 O2 Val(2s) 1.741722460 - -1.137349455 Hartree
18 O2 Ryd(3s) 0.001274506 - 1.547432031 Hartree
19 O2 Ryd(4s) 0.000029860 - 3.650026191 Hartree
20 O2 Val(2p) 1.447701292 - -0.710620123 Hartree
21 O2 Ryd(3p) 0.001787684 - 0.605550003 Hartree
22 O2 Val(2p) 1.447701292 - -0.710620123 Hartree
23 O2 Ryd(3p) 0.001787684 - 0.605550003 Hartree
24 O2 Val(2p) 1.263601219 - -0.668415696 Hartree
25 O2 Ryd(3p) 0.000687663 - 0.615136551 Hartree
26 O2 Ryd(3d) 0.000000000 - 1.377471737 Hartree
27 O2 Ryd(3d) 0.006523906 - 1.693564573 Hartree
28 O2 Ryd(3d) 0.006523906 - 1.693564573 Hartree
29 O2 Ryd(3d) 0.000000000 - 1.377471157 Hartree
30 O2 Ryd(3d) 0.005266106 - 2.270903113 Hartree
31 O3 Cor(1s) 1.999995152 - -19.692096673 Hartree
32 O3 Val(2s) 1.741722460 - -1.137349455 Hartree
33 O3 Ryd(3s) 0.001274506 - 1.547432031 Hartree
34 O3 Ryd(4s) 0.000029860 - 3.650026191 Hartree
35 O3 Val(2p) 1.447701292 - -0.710620123 Hartree
36 O3 Ryd(3p) 0.001787684 - 0.605550003 Hartree
37 O3 Val(2p) 1.447701292 - -0.710620123 Hartree
38 O3 Ryd(3p) 0.001787684 - 0.605550003 Hartree
39 O3 Val(2p) 1.263601219 - -0.668415696 Hartree
40 O3 Ryd(3p) 0.000687663 - 0.615136551 Hartree
41 O3 Ryd(3d) 0.000000000 - 1.377471737 Hartree
42 O3 Ryd(3d) 0.006523906 - 1.693564573 Hartree
43 O3 Ryd(3d) 0.006523906 - 1.693564573 Hartree
44 O3 Ryd(3d) 0.000000000 - 1.377471157 Hartree
45 O3 Ryd(3d) 0.005266106 - 2.270903113 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)N1 s(100.00%) 1.999999626 - -15.026578656 Hartree
2 CR(1)O2 s(100.00%) 1.999995152 - -19.692096673 Hartree
3 CR(1)O3 s(100.00%) 1.999995152 - -19.692096673 Hartree
4 LP(1)O2 s(75.39%)p0.33(24.58%)d0.00(0.04%) 1.971623577 - -1.082605554 Hartree
5 LP(1)O3 s(75.39%)p0.33(24.58%)d0.00(0.04%) 1.971623577 - -1.082605554 Hartree
6 LP(2)O3 s(0.00%)p1.00(99.56%)d0.00(0.44%) 1.454167573 - -0.711658502 Hartree
7 LP(3)O3 s(0.00%)p1.00(99.56%)d0.00(0.44%) 1.454167573 - -0.711658502 Hartree
8 BD(1)N1(O2) 1s(49.95%)p1.00(50.00%)d0.00(0.05%) 0.978432488 - -0.655055546 Hartree
9 BD(1)O2(N1) 2s(24.64%)p3.04(74.92%)d0.02(0.43%) 1.040326203 - -0.711941005 Hartree
10 BD(2)N1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.075700285 - -0.699185138 Hartree
11 BD(2)O2(N1) 2s(0.00%)p1.00(99.52%)d0.00(0.48%) 1.453877576 - -0.710063110 Hartree
12 BD(3)N1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.075700285 - -0.699185138 Hartree
13 BD(3)O2(N1) 2s(0.00%)p1.00(99.52%)d0.00(0.48%) 1.453877576 - -0.710063110 Hartree
14 BD(1)N1(O3) 1s(49.95%)p1.00(50.00%)d0.00(0.05%) 0.978432488 - -0.655055546 Hartree
15 BD(1)O3(N1) 3s(24.64%)p3.04(74.92%)d0.02(0.43%) 1.040326203 - -0.711941005 Hartree
16 RY(1)N1 s(0.00%)p1.00(100.00%) 0.016570159 - 0.310624097 Hartree
17 RY(2)N1 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.012273951 - 1.979960349 Hartree
18 RY(3)N1 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.012273951 - 1.979960349 Hartree
19 RY(4)N1 s(72.41%)p0.00(0.00%)d0.38(27.59%) 0.001406480 - 2.605549017 Hartree
20 RY(5)N1 s(57.49%)p0.00(0.00%)d0.74(42.51%) 0.000004753 - 2.226706106 Hartree
21 RY(6)N1 s(70.20%)p0.00(0.00%)d0.42(29.80%) 0.000000074 - 1.623704525 Hartree
22 RY(7)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.254594866 Hartree
23 RY(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.297098413 Hartree
24 RY(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.297098413 Hartree
25 RY(10)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.254589719 Hartree
26 RY(1)O2 s(0.00%)p1.00(96.91%)d0.03(3.09%) 0.002135306 - 0.602357770 Hartree
27 RY(2)O2 s(0.00%)p1.00(96.91%)d0.03(3.09%) 0.002135306 - 0.602357770 Hartree
28 RY(3)O2 s(48.72%)p0.83(40.49%)d0.22(10.79%) 0.000614635 - 1.738766805 Hartree
29 RY(4)O2 s(62.38%)p0.39(24.56%)d0.21(13.06%) 0.000016087 - 2.464141543 Hartree
30 RY(5)O2 s(63.92%)p0.54(34.74%)d0.02(1.34%) 0.000001264 - 2.035286952 Hartree
31 RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471737 Hartree
32 RY(7)O2 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696199793 Hartree
33 RY(8)O2 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696199793 Hartree
34 RY(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471157 Hartree
35 RY(10)O2 s(24.94%)p0.03(0.71%)d2.98(74.35%) 0.000000047 - 1.834083993 Hartree
36 RY(1)O3 s(0.00%)p1.00(96.88%)d0.03(3.12%) 0.001845309 - 0.603953161 Hartree
37 RY(2)O3 s(0.00%)p1.00(96.88%)d0.03(3.12%) 0.001845309 - 0.603953161 Hartree
38 RY(3)O3 s(48.72%)p0.83(40.49%)d0.22(10.79%) 0.000614635 - 1.738766806 Hartree
39 RY(4)O3 s(62.38%)p0.39(24.56%)d0.21(13.06%) 0.000016087 - 2.464141542 Hartree
40 RY(5)O3 s(63.92%)p0.54(34.74%)d0.02(1.34%) 0.000001264 - 2.035286948 Hartree
41 RY(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471737 Hartree
42 RY(7)O3 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696199793 Hartree
43 RY(8)O3 s(0.00%)p1.00(3.56%)d27.06(96.44%) 0.000000000 - 1.696199793 Hartree
44 RY(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.377471157 Hartree
45 RY(10)O3 s(24.94%)p0.03(0.71%)d2.98(74.35%) 0.000000047 - 1.834083998 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)N1 1 1.999999626 - -15.026578656 Hartree
2 CR(1)O2 2 1.999995152 - -19.692096673 Hartree
3 CR(1)O3 3 1.999995152 - -19.692096673 Hartree
4 LP(1)O2 4 1.971623577 - -1.082605554 Hartree
5 LP(1)O3 5 1.971623577 - -1.082605554 Hartree
6 LP(2)O3 6 1.454167573 - -0.711658502 Hartree
7 LP(3)O3 7 1.454167573 - -0.711658502 Hartree
8 BD(1)N1-O2 8, 9 1.999465285 - -1.543706341 Hartree
9 BD(2)N1-O2 10, 11 1.998154691 - -0.913165805 Hartree
10 BD(3)N1-O2 12, 13 1.998154691 - -0.913165805 Hartree
11 BD(1)N1-O3 14, 15 1.999465285 - -1.543706341 Hartree
12 BD*(1)N1-O2 0.019293407 - 0.176709789 Hartree
13 BD*(2)N1-O2 0.531423170 β -0.496082444 Hartree
14 BD*(3)N1-O2 0.531423170 β -0.496082444 Hartree
15 BD*(1)N1-O3 0.019293407 β 0.176709789 Hartree
16 RY(1)N1 16 0.016570159 β 0.310624097 Hartree
17 RY(2)N1 17 0.012273951 β 1.979960349 Hartree
18 RY(3)N1 18 0.012273951 β 1.979960349 Hartree
19 RY(4)N1 19 0.001406480 β 2.605549017 Hartree
20 RY(5)N1 20 0.000004753 β 2.226706106 Hartree
21 RY(6)N1 21 0.000000074 β 1.623704525 Hartree
22 RY(7)N1 22 0.000000000 β 1.254594866 Hartree
23 RY(8)N1 23 0.000000000 β 0.297098413 Hartree
24 RY(9)N1 24 0.000000000 β 0.297098413 Hartree
25 RY(10)N1 25 0.000000000 β 1.254589719 Hartree
26 RY(1)O2 26 0.002135306 β 0.602357770 Hartree
27 RY(2)O2 27 0.002135306 β 0.602357770 Hartree
28 RY(3)O2 28 0.000614635 β 1.738766805 Hartree
29 RY(4)O2 29 0.000016087 β 2.464141543 Hartree
30 RY(5)O2 30 0.000001264 β 2.035286952 Hartree
31 RY(6)O2 31 0.000000000 β 1.377471737 Hartree
32 RY(7)O2 32 0.000000000 β 1.696199793 Hartree
33 RY(8)O2 33 0.000000000 β 1.696199793 Hartree
34 RY(9)O2 34 0.000000000 β 1.377471157 Hartree
35 RY(10)O2 35 0.000000047 β 1.834083993 Hartree
36 RY(1)O3 36 0.001845309 β 0.603953161 Hartree
37 RY(2)O3 37 0.001845309 β 0.603953161 Hartree
38 RY(3)O3 38 0.000614635 β 1.738766806 Hartree
39 RY(4)O3 39 0.000016087 β 2.464141542 Hartree
40 RY(5)O3 40 0.000001264 β 2.035286948 Hartree
41 RY(6)O3 41 0.000000000 β 1.377471737 Hartree
42 RY(7)O3 42 0.000000000 β 1.696199793 Hartree
43 RY(8)O3 43 0.000000000 β 1.696199793 Hartree
44 RY(9)O3 44 0.000000000 β 1.377471157 Hartree
45 RY(10)O3 45 0.000000047 β 1.834083998 Hartree

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