WebMO Job Summary

385406: HO3N nitric acid, 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 HNO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -280.987351911 Hartree
Dipole Moment 2.3589 Debye
Server class (386989)
CPU time 80.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.0246402 0.43445523236
b 12.0579903 0.40221126243
c 6.2613443 0.20885596462

Partial Charges

Atom Symbol Charge
1 N 0.187959  
2 O -0.127761  
3 H 0.277594  
4 O -0.140040  
5 O -0.197751  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.2372
2 - 2 - -19.20876
3 - 2 - -19.20741
4 - 2 - -14.63778
5 - 2 - -1.31631
6 - 2 - -1.13362
7 - 2 - -1.10165
8 - 2 - -0.72235
9 - 2 - -0.61386
10 - 2 - -0.60368
11 - 2 - -0.57342
12 - 2 - -0.5019
13 - 2 - -0.39342
14 - 2 - -0.37849
15 - 2 - -0.36646
16 - 2 - -0.34505
17 - 0 - -0.09495
18 - 0 - -0.01552
19 - 0 - 0.03464
20 - 0 - 0.05791
21 - 0 - 0.07947
22 - 0 - 0.09291
23 - 0 - 0.11767
24 - 0 - 0.15952
25 - 0 - 0.16422
26 - 0 - 0.17321
27 - 0 - 0.18758
28 - 0 - 0.20542
29 - 0 - 0.23756
30 - 0 - 0.26027
31 - 0 - 0.2643
32 - 0 - 0.27448
33 - 0 - 0.2799
34 - 0 - 0.33629
35 - 0 - 0.35732
36 - 0 - 0.37327
37 - 0 - 0.39841
38 - 0 - 0.48492
39 - 0 - 0.68613
40 - 0 - 0.74515
41 - 0 - 0.79823
42 - 0 - 0.84931
43 - 0 - 0.87876
44 - 0 - 0.92257
45 - 0 - 0.95199
46 - 0 - 0.98264
47 - 0 - 0.99329
48 - 0 - 0.99559
49 - 0 - 1.00013
50 - 0 - 1.04779
51 - 0 - 1.0563
52 - 0 - 1.08916
53 - 0 - 1.10485
54 - 0 - 1.22133
55 - 0 - 1.26295
56 - 0 - 1.32167
57 - 0 - 1.46488
58 - 0 - 1.47734
59 - 0 - 1.48883
60 - 0 - 1.51304
61 - 0 - 1.52667
62 - 0 - 1.58393
63 - 0 - 1.65947
64 - 0 - 1.69393
65 - 0 - 1.75181
66 - 0 - 1.83944
67 - 0 - 1.8489
68 - 0 - 1.94342
69 - 0 - 1.9906
70 - 0 - 2.10527
71 - 0 - 2.23964
72 - 0 - 2.29931
73 - 0 - 2.42182
74 - 0 - 2.47323
75 - 0 - 2.52708
76 - 0 - 2.64976
77 - 0 - 2.69815
78 - 0 - 2.92154
79 - 0 - 3.6437
80 - 0 - 4.07634
81 - 0 - 4.30533
82 - 0 - 4.62747
83 - 0 - 4.64144
84 - 0 - 4.666
85 - 0 - 4.82522
86 - 0 - 4.86909
87 - 0 - 4.92049
88 - 0 - 4.96022
89 - 0 - 4.99306
90 - 0 - 5.12302
91 - 0 - 5.20418
92 - 0 - 5.3814
93 - 0 - 5.62
94 - 0 - 5.98589
95 - 0 - 6.26196
96 - 0 - 6.66996
97 - 0 - 6.68119
98 - 0 - 6.70752
99 - 0 - 6.72105
100 - 0 - 6.72438
101 - 0 - 6.82008
102 - 0 - 6.9052
103 - 0 - 6.90617
104 - 0 - 6.91201
105 - 0 - 6.96945
106 - 0 - 7.06369
107 - 0 - 7.11754
108 - 0 - 7.18492
109 - 0 - 7.20526
110 - 0 - 7.25973
111 - 0 - 35.42349
112 - 0 - 49.79951
113 - 0 - 49.91428
114 - 0 - 49.95119
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N 0.72734  
2 O -0.52522  
3 H 0.48723  
4 O -0.31636  
5 O -0.37299  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999725043 - -14.507452008
2 N1 Val(2S) 1.040071063 - -0.569497472
3 N1 Ryd(3S) 0.001815016 - 0.900065806
4 N1 Ryd(4S) 0.000082347 - 4.878825701
5 N1 Ryd(5S) 0.000006616 - 30.494573996
6 N1 Val(2p) 1.013705785 - -0.314788654
7 N1 Ryd(4p) 0.020700247 - 0.885149594
8 N1 Ryd(3p) 0.000556109 - 0.402926734
9 N1 Ryd(5p) 0.000071584 - 4.093856432
10 N1 Val(2p) 1.012077767 - -0.341241287
11 N1 Ryd(4p) 0.009462751 - 0.905525931
12 N1 Ryd(3p) 0.000797852 - 0.433472118
13 N1 Ryd(5p) 0.000049063 - 3.953040829
14 N1 Val(2p) 1.159929114 - -0.375114328
15 N1 Ryd(4p) 0.002009561 - 0.644573707
16 N1 Ryd(3p) 0.000065052 - 0.484857276
17 N1 Ryd(5p) 0.000089370 - 3.430004369
18 N1 Ryd(3d) 0.002642080 - 3.097415443
19 N1 Ryd(4d) 0.000124339 - 4.692803154
20 N1 Ryd(3d) 0.003035120 - 2.761592076
21 N1 Ryd(4d) 0.000031732 - 4.036873216
22 N1 Ryd(3d) 0.001744839 - 2.605493731
23 N1 Ryd(4d) 0.000101965 - 3.925561382
24 N1 Ryd(3d) 0.003359298 - 3.208963213
25 N1 Ryd(4d) 0.000090808 - 4.746980641
26 N1 Ryd(3d) 0.000219402 - 2.702655650
27 N1 Ryd(4d) 0.000091721 - 4.036471838
28 O2 Cor(1S) 1.999786015 - -19.053010902
29 O2 Val(2S) 1.754319161 - -1.010054411
30 O2 Ryd(4S) 0.000533977 - 1.867455919
31 O2 Ryd(3S) 0.000264770 - 1.190742413
32 O2 Ryd(5S) 0.000000163 - 49.425003751
33 O2 Val(2p) 1.657768604 - -0.380735027
34 O2 Ryd(3p) 0.001520805 - 0.579250968
35 O2 Ryd(4p) 0.000281139 - 1.135853485
36 O2 Ryd(5p) 0.000052740 - 4.944747641
37 O2 Val(2p) 1.214135275 - -0.349581163
38 O2 Ryd(3p) 0.002738724 - 0.501371117
39 O2 Ryd(4p) 0.000270091 - 1.046226747
40 O2 Ryd(5p) 0.000070192 - 4.884593571
41 O2 Val(2p) 1.874205568 - -0.389077094
42 O2 Ryd(3p) 0.001376266 - 0.439793849
43 O2 Ryd(4p) 0.000063366 - 1.004556948
44 O2 Ryd(5p) 0.000016536 - 4.602465438
45 O2 Ryd(3d) 0.003539381 - 1.770924393
46 O2 Ryd(4d) 0.000051604 - 6.873929372
47 O2 Ryd(3d) 0.003551986 - 1.354514208
48 O2 Ryd(4d) 0.000021051 - 6.631570272
49 O2 Ryd(3d) 0.001280284 - 1.474044734
50 O2 Ryd(4d) 0.000028560 - 6.709947507
51 O2 Ryd(3d) 0.005519902 - 1.885233406
52 O2 Ryd(4d) 0.000050287 - 6.949146235
53 O2 Ryd(3d) 0.003757354 - 1.561831591
54 O2 Ryd(4d) 0.000017704 - 6.740624193
55 H3 Val(1S) 0.509781171 - 0.034159960
56 H3 Ryd(2S) 0.001115852 - 0.745423731
57 H3 Ryd(3S) 0.000449924 - 1.904109089
58 H3 Ryd(2p) 0.000416131 - 2.667939872
59 H3 Ryd(2p) 0.000263186 - 2.123325024
60 H3 Ryd(2p) 0.000746527 - 1.845552158
61 O4 Cor(1S) 1.999752044 - -18.985345673
62 O4 Val(2S) 1.740524819 - -0.948350013
63 O4 Ryd(4S) 0.001470502 - 1.339367297
64 O4 Ryd(3S) 0.000301988 - 1.249371598
65 O4 Ryd(5S) 0.000000646 - 49.589686411
66 O4 Val(2p) 1.464111052 - -0.319748173
67 O4 Ryd(3p) 0.002041778 - 0.573736754
68 O4 Ryd(4p) 0.000094824 - 1.005324900
69 O4 Ryd(5p) 0.000088079 - 5.145900732
70 O4 Val(2p) 1.638277455 - -0.325877895
71 O4 Ryd(3p) 0.002302267 - 0.585695394
72 O4 Ryd(4p) 0.000096162 - 0.977722287
73 O4 Ryd(5p) 0.000074412 - 5.015432344
74 O4 Val(2p) 1.444270481 - -0.324908091
75 O4 Ryd(3p) 0.001961421 - 0.546488718
76 O4 Ryd(4p) 0.000050586 - 0.891184939
77 O4 Ryd(5p) 0.000013621 - 4.758597041
78 O4 Ryd(3d) 0.005766765 - 1.990407448
79 O4 Ryd(4d) 0.000052055 - 6.917254015
80 O4 Ryd(3d) 0.004387433 - 1.529414163
81 O4 Ryd(4d) 0.000047568 - 6.724571084
82 O4 Ryd(3d) 0.002721269 - 1.488716000
83 O4 Ryd(4d) 0.000048296 - 6.673379546
84 O4 Ryd(3d) 0.006243380 - 1.786031483
85 O4 Ryd(4d) 0.000059346 - 6.903761987
86 O4 Ryd(3d) 0.001582167 - 1.647886295
87 O4 Ryd(4d) 0.000019143 - 6.739574119
88 O5 Cor(1S) 1.999768065 - -18.989843394
89 O5 Val(2S) 1.752165982 - -0.955765929
90 O5 Ryd(3S) 0.001028684 - 1.264011555
91 O5 Ryd(4S) 0.000457632 - 1.483662085
92 O5 Ryd(5S) 0.000000584 - 49.505714965
93 O5 Val(2p) 1.298956066 - -0.313640645
94 O5 Ryd(3p) 0.001469722 - 0.556389366
95 O5 Ryd(4p) 0.000092096 - 0.815928057
96 O5 Ryd(5p) 0.000151677 - 5.427421412
97 O5 Val(2p) 1.805177193 - -0.340295807
98 O5 Ryd(3p) 0.002125292 - 0.572908865
99 O5 Ryd(4p) 0.000063383 - 0.829917224
100 O5 Ryd(5p) 0.000026178 - 5.018703369
101 O5 Val(2p) 1.489452685 - -0.330007826
102 O5 Ryd(3p) 0.001557284 - 0.529117606
103 O5 Ryd(4p) 0.000095839 - 0.767173902
104 O5 Ryd(5p) 0.000005702 - 4.882777317
105 O5 Ryd(3d) 0.005910190 - 1.788551109
106 O5 Ryd(4d) 0.000055922 - 6.896606321
107 O5 Ryd(3d) 0.005924255 - 1.553310143
108 O5 Ryd(4d) 0.000060642 - 6.764040388
109 O5 Ryd(3d) 0.001077049 - 1.444239518
110 O5 Ryd(4d) 0.000028974 - 6.641013830
111 O5 Ryd(3d) 0.005716986 - 1.948941850
112 O5 Ryd(4d) 0.000055788 - 6.922574011
113 O5 Ryd(3d) 0.001548735 - 1.628910764
114 O5 Ryd(4d) 0.000017897 - 6.741636076

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(O2) 1s(25.18%)p2.97(74.75%)d0.00(0.07%) 1.044526350 - -0.435370136
2 BD(1)O2(N1) 2s(16.92%)p4.89(82.67%)d0.02(0.41%) 1.166393849 - -0.443453952
3 BD(1)N1(O4) 1s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.160686741 - -0.373383414
4 BD(1)O4(N1) 4s(0.00%)p1.00(99.54%)d0.00(0.46%) 1.450794611 - -0.326695284
5 BD(2)N1(O4) 1s(37.74%)p1.65(62.19%)d0.00(0.07%) 1.007051366 - -0.378461178
6 BD(2)O4(N1) 4s(25.37%)p2.92(74.07%)d0.02(0.56%) 1.039936432 - -0.393107671
7 BD(1)N1(O5) 1s(37.10%)p1.69(62.83%)d0.00(0.06%) 1.016675878 - -0.389831834
8 BD(1)O5(N1) 5s(24.08%)p3.13(75.37%)d0.02(0.55%) 1.039857370 - -0.392475186
9 BD(1)O2(H3) 2s(22.86%)p3.36(76.79%)d0.02(0.35%) 1.486702630 - -0.523127531
10 BD(1)H3(O2) 3s(99.93%)p0.00(0.07%) 0.510107932 - 0.042438931
11 CR(1)N1 s(100.00%) 1.999725317 - -14.507312504
12 CR(1)O2 s(100.00%) 1.999785345 - -19.053449637
13 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999750599 - -18.986647122
14 CR(1)O5 s(100.00%)p0.00(0.00%) 1.999766825 - -18.991112511
15 LP(1)O2 s(60.13%)p0.66(39.78%)d0.00(0.09%) 1.987554645 - -0.770103337
16 LP(2)O2 s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.879563013 - -0.391972533
17 LP(1)O4 s(74.45%)p0.34(25.52%)d0.00(0.04%) 1.979261250 - -0.848183640
18 LP(2)O4 s(0.23%)p99.99(99.42%)d1.50(0.35%) 1.839476544 - -0.339472199
19 LP(1)O5 s(75.63%)p0.32(24.34%)d0.00(0.03%) 1.978909801 - -0.858351532
20 LP(2)O5 s(0.32%)p99.99(99.36%)d1.00(0.32%) 1.852562306 - -0.346933409
21 LP(3)O5 s(0.00%)p1.00(99.55%)d0.00(0.45%) 1.496209610 - -0.332661560
22 RY*(1)N1 s(0.19%)p99.99(97.45%)d12.22(2.36%) 0.019812342 - 0.946173675
23 RY*(2)N1 s(5.34%)p14.06(75.04%)d3.68(19.62%) 0.012455683 - 1.255130643
24 RY*(3)N1 s(0.00%)p1.00(0.33%)d99.99(99.67%) 0.004498125 - 2.558054941
25 RY*(4)N1 s(4.55%)p6.86(31.22%)d14.10(64.22%) 0.002544008 - 2.324686140
26 RY*(5)N1 s(2.19%)p9.97(21.84%)d34.70(75.97%) 0.002275949 - 2.529952897
27 RY*(6)N1 s(0.00%)p1.00(3.07%)d31.57(96.93%) 0.001821888 - 2.064358945
28 RY*(7)N1 s(72.39%)p0.19(13.43%)d0.20(14.18%) 0.000404695 - 1.866737376
29 RY*(8)N1 s(30.81%)p1.43(43.95%)d0.82(25.24%) 0.000109609 - 3.969433915
30 RY*(9)N1 s(19.79%)p2.84(56.20%)d1.21(24.01%) 0.000025334 - 3.198376626
31 RY*(10)N1 s(0.44%)p99.99(79.00%)d46.94(20.56%) 0.000025390 - 1.252174030
32 RY*(11)N1 s(36.18%)p0.17(6.02%)d1.60(57.80%) 0.000016403 - 4.068027909
33 RY*(12)N1 s(0.00%)p1.00(99.32%)d0.01(0.68%) 0.000000000 - 3.413007140
34 RY*(13)N1 s(83.69%)p0.00(0.20%)d0.19(16.11%) 0.000000006 - 27.906513213
35 RY*(14)N1 s(9.49%)p0.33(3.10%)d9.21(87.41%) 0.000000044 - 4.142615368
36 RY*(15)N1 s(7.85%)p11.37(89.29%)d0.36(2.85%) 0.000000026 - 4.011046962
37 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.242626485
38 RY*(17)N1 s(10.88%)p7.60(82.70%)d0.59(6.42%) 0.000000087 - 3.923828962
39 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.435953321
40 RY*(19)N1 s(0.00%)p1.00(97.73%)d0.02(2.27%) -0.000000000 - 0.680685579
41 RY*(20)N1 s(0.06%)p1.43(0.08%)d99.99(99.87%) 0.000000108 - 4.605155765
42 RY*(21)N1 s(0.00%)p1.00(99.67%)d0.00(0.33%) -0.000000000 - 0.492538431
43 RY*(22)N1 s(16.12%)p0.04(0.70%)d5.16(83.18%) 0.000000297 - 3.410869830
44 RY*(1)O2 s(22.84%)p3.10(70.79%)d0.28(6.37%) 0.001878002 - 0.880311650
45 RY*(2)O2 s(1.00%)p88.86(88.80%)d10.20(10.20%) 0.001388950 - 0.696441818
46 RY*(3)O2 s(0.00%)p1.00(84.62%)d0.18(15.38%) 0.000650054 - 0.972740140
47 RY*(4)O2 s(1.30%)p9.70(12.65%)d65.97(86.05%) 0.000659119 - 1.520669139
48 RY*(5)O2 s(0.00%)p1.00(6.54%)d14.29(93.46%) 0.000330550 - 1.529248130
49 RY*(6)O2 s(16.27%)p1.83(29.82%)d3.31(53.90%) 0.000249189 - 2.053905219
50 RY*(7)O2 s(0.85%)p74.07(63.29%)d41.96(35.86%) 0.000032703 - 1.745902318
51 RY*(8)O2 s(0.65%)p80.28(52.34%)d72.10(47.01%) 0.000016769 - 2.177524854
52 RY*(9)O2 s(14.13%)p5.88(83.05%)d0.20(2.82%) 0.000000680 - 4.590113907
53 RY*(10)O2 s(32.33%)p1.13(36.58%)d0.96(31.09%) 0.000008559 - 1.760586808
54 RY*(11)O2 s(0.00%)p1.00(99.67%)d0.00(0.33%) -0.000000000 - 0.743382334
55 RY*(12)O2 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 4.598979369
56 RY*(13)O2 s(90.80%)p0.02(2.03%)d0.08(7.16%) 0.000002765 - 1.180995944
57 RY*(14)O2 s(0.04%)p99.99(11.70%)d99.99(88.26%) 0.000000146 - 6.089102712
58 RY*(15)O2 s(0.46%)p99.99(83.98%)d34.00(15.56%) 0.000000941 - 4.552766056
59 RY*(16)O2 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000000000 - 6.463274412
60 RY*(17)O2 s(0.00%)p1.00(5.37%)d17.61(94.63%) 0.000000000 - 1.487676363
61 RY*(18)O2 s(0.00%)p1.00(3.94%)d24.41(96.06%) 0.000000000 - 6.424487649
62 RY*(19)O2 s(99.96%)p0.00(0.02%)d0.00(0.02%) 0.000000020 - 49.459421964
63 RY*(20)O2 s(0.94%)p1.14(1.07%)d99.99(97.99%) 0.000000002 - 6.629721964
64 RY*(21)O2 s(18.18%)p3.53(64.17%)d0.97(17.65%) 0.000003565 - 1.377391063
65 RY*(22)O2 s(0.34%)p1.34(0.45%)d99.99(99.21%) 0.000000010 - 6.638832341
66 RY*(1)H3 s(93.71%)p0.07(6.29%) 0.001201808 - 0.990763023
67 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000746527 - 1.845552158
68 RY*(3)H3 s(88.17%)p0.13(11.83%) 0.000479816 - 1.884396352
69 RY*(4)H3 s(12.30%)p7.13(87.70%) 0.000231783 - 1.990778695
70 RY*(5)H3 s(5.90%)p15.96(94.10%) 0.000004924 - 2.566580674
71 RY*(1)O4 s(2.63%)p36.46(95.84%)d0.58(1.53%) 0.002810798 - 0.695574917
72 RY*(2)O4 s(0.00%)p1.00(94.97%)d0.05(5.03%) 0.002471528 - 0.875655178
73 RY*(3)O4 s(35.80%)p0.99(35.37%)d0.81(28.83%) 0.001049518 - 1.776073153
74 RY*(4)O4 s(18.87%)p2.30(43.43%)d2.00(37.71%) 0.000338885 - 1.533768905
75 RY*(5)O4 s(0.00%)p1.00(2.58%)d37.72(97.42%) 0.000234535 - 1.529305423
76 RY*(6)O4 s(2.84%)p22.20(63.13%)d11.96(34.02%) 0.000107027 - 1.371249863
77 RY*(7)O4 s(15.36%)p4.12(63.26%)d1.39(21.38%) 0.000058890 - 1.946434952
78 RY*(8)O4 s(21.59%)p0.92(19.94%)d2.71(58.47%) 0.000053456 - 1.335132372
79 RY*(9)O4 s(14.55%)p5.43(79.05%)d0.44(6.40%) 0.000001905 - 3.992246370
80 RY*(10)O4 s(36.76%)p0.93(34.03%)d0.79(29.20%) 0.000001102 - 2.007349467
81 RY*(11)O4 s(0.00%)p1.00(98.42%)d0.02(1.58%) 0.000000000 - 0.796781355
82 RY*(12)O4 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 4.778027322
83 RY*(13)O4 s(2.73%)p33.33(91.04%)d2.28(6.23%) 0.000000951 - 4.597655619
84 RY*(14)O4 s(0.64%)p3.48(2.24%)d99.99(97.11%) 0.000000221 - 6.593461137
85 RY*(15)O4 s(0.00%)p1.00(0.82%)d99.99(99.18%) -0.000000000 - 1.560420482
86 RY*(16)O4 s(0.00%)p1.00(2.50%)d39.04(97.50%) -0.000000000 - 6.536166673
87 RY*(17)O4 s(99.85%)p0.00(0.12%)d0.00(0.03%) 0.000000016 - 49.625124647
88 RY*(18)O4 s(0.00%)p1.00(1.19%)d83.13(98.81%) 0.000000000 - 6.537782253
89 RY*(19)O4 s(38.94%)p1.42(55.20%)d0.15(5.85%) 0.000007474 - 0.834505776
90 RY*(20)O4 s(0.62%)p1.80(1.12%)d99.99(98.26%) 0.000002403 - 6.713844948
91 RY*(21)O4 s(8.70%)p1.96(17.03%)d8.53(74.27%) 0.000001292 - 1.706139246
92 RY*(22)O4 s(0.05%)p3.93(0.19%)d99.99(99.76%) 0.000000120 - 6.726680568
93 RY*(1)O5 s(6.58%)p13.41(88.28%)d0.78(5.14%) 0.002023947 - 0.833195862
94 RY*(2)O5 s(0.00%)p1.00(91.97%)d0.09(8.03%) 0.001721783 - 0.915347046
95 RY*(3)O5 s(31.09%)p1.50(46.78%)d0.71(22.13%) 0.000977865 - 1.323433237
96 RY*(4)O5 s(5.18%)p8.37(43.36%)d9.93(51.45%) 0.000310134 - 1.997431403
97 RY*(5)O5 s(0.00%)p1.00(11.08%)d8.02(88.92%) 0.000271036 - 1.590055080
98 RY*(6)O5 s(7.52%)p2.18(16.42%)d10.11(76.06%) 0.000279764 - 1.533430778
99 RY*(7)O5 s(29.11%)p2.21(64.21%)d0.23(6.67%) 0.000037517 - 2.807648185
100 RY*(8)O5 s(11.12%)p3.23(35.88%)d4.77(53.00%) 0.000044822 - 1.529442053
101 RY*(9)O5 s(79.02%)p0.13(10.34%)d0.13(10.63%) 0.000004246 - 1.510921063
102 RY*(10)O5 s(5.08%)p9.04(45.96%)d9.63(48.95%) 0.000003888 - 1.401203656
103 RY*(11)O5 s(0.00%)p1.00(91.62%)d0.09(8.38%) 0.000000000 - 0.626360046
104 RY*(12)O5 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000000 - 4.900623101
105 RY*(13)O5 s(9.10%)p7.65(69.58%)d2.34(21.32%) 0.000000982 - 3.723633513
106 RY*(14)O5 s(1.01%)p4.58(4.65%)d93.07(94.34%) 0.000000619 - 6.413396814
107 RY*(15)O5 s(0.00%)p1.00(0.98%)d99.99(99.02%) -0.000000000 - 1.559658150
108 RY*(16)O5 s(0.00%)p1.00(4.22%)d22.72(95.78%) 0.000000000 - 6.438183021
109 RY*(17)O5 s(99.81%)p0.00(0.12%)d0.00(0.08%) 0.000000024 - 49.442593358
110 RY*(18)O5 s(0.00%)p1.00(0.65%)d99.99(99.35%) 0.000000000 - 6.554099995
111 RY*(19)O5 s(14.92%)p4.70(70.09%)d1.00(14.99%) 0.000007143 - 0.889880427
112 RY*(20)O5 s(0.05%)p99.99(6.71%)d99.99(93.24%) 0.000000697 - 6.448944651
113 RY*(21)O5 s(0.22%)p99.99(97.75%)d9.33(2.03%) 0.000000070 - 4.864733437
114 RY*(22)O5 s(0.14%)p5.49(0.79%)d99.99(99.06%) 0.000000051 - 6.671315456

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-O2 148, 149 1.993490699 - -0.930021024
2 BD(1)N1-O4 150, 151 1.997649904 - -0.517241429
3 BD(2)N1-O4 152, 153 1.996476130 - -1.198356235
4 BD(1)N1-O5 154, 155 1.996712862 - -1.175332071
5 BD(1)O2-H3 156, 157 1.989602199 - -0.814025962
6 CR(1)N1 158 1.999725317 - -14.507312504
7 CR(1)O2 159 1.999785345 - -19.053449637
8 CR(1)O4 160 1.999750599 - -18.986647122
9 CR(1)O5 161 1.999766824 - -18.991112501
10 LP(1)O2 162 1.987554645 - -0.770103337
11 LP(2)O2 163 1.879563013 - -0.391972533
12 LP(1)O4 164 1.979261250 - -0.848183640
13 LP(2)O4 165 1.839476544 - -0.339472199
14 LP(1)O5 166 1.978909800 - -0.858351532
15 LP(2)O5 167 1.852562306 - -0.346933409
16 LP(3)O5 168 1.496209610 - -0.332661560
17 RY*(1)N1 169 0.019812342 - 0.946173675
18 RY*(2)N1 170 0.012455683 - 1.255130643
19 RY*(3)N1 171 0.004498125 - 2.558054941
20 RY*(4)N1 172 0.002544008 - 2.324686140
21 RY*(5)N1 173 0.002275949 - 2.529952897
22 RY*(6)N1 174 0.001821888 - 2.064358945
23 RY*(7)N1 175 0.000404695 - 1.866737376
24 RY*(8)N1 176 0.000109609 - 3.969433915
25 RY*(9)N1 177 0.000025334 - 3.198376626
26 RY*(10)N1 178 0.000025390 - 1.252174030
27 RY*(11)N1 179 0.000016403 - 4.068027909
28 RY*(12)N1 180 0.000000000 - 3.413007140
29 RY*(13)N1 181 0.000000006 - 27.906513213
30 RY*(14)N1 182 0.000000044 - 4.142615368
31 RY*(15)N1 183 0.000000026 - 4.011046962
32 RY*(16)N1 184 0.000000000 - 4.242626485
33 RY*(17)N1 185 0.000000087 - 3.923828962
34 RY*(18)N1 186 0.000000000 - 4.435953321
35 RY*(19)N1 187 -0.000000000 - 0.680685579
36 RY*(20)N1 188 0.000000108 - 4.605155765
37 RY*(21)N1 189 -0.000000000 - 0.492538431
38 RY*(22)N1 190 0.000000297 - 3.410869830
39 RY*(1)O2 191 0.001878002 - 0.880311650
40 RY*(2)O2 192 0.001388950 - 0.696441818
41 RY*(3)O2 193 0.000650054 - 0.972740140
42 RY*(4)O2 194 0.000659119 - 1.520669139
43 RY*(5)O2 195 0.000330550 - 1.529248130
44 RY*(6)O2 196 0.000249189 - 2.053905219
45 RY*(7)O2 197 0.000032703 - 1.745902318
46 RY*(8)O2 198 0.000016769 - 2.177524854
47 RY*(9)O2 199 0.000000680 - 4.590113907
48 RY*(10)O2 200 0.000008559 - 1.760586808
49 RY*(11)O2 201 -0.000000000 - 0.743382334
50 RY*(12)O2 202 -0.000000000 - 4.598979369
51 RY*(13)O2 203 0.000002765 - 1.180995944
52 RY*(14)O2 204 0.000000146 - 6.089102712
53 RY*(15)O2 205 0.000000941 - 4.552766056
54 RY*(16)O2 206 0.000000000 - 6.463274412
55 RY*(17)O2 207 0.000000000 - 1.487676363
56 RY*(18)O2 208 0.000000000 - 6.424487649
57 RY*(19)O2 209 0.000000020 - 49.459421964
58 RY*(20)O2 210 0.000000002 - 6.629721964
59 RY*(21)O2 211 0.000003565 - 1.377391063
60 RY*(22)O2 212 0.000000010 - 6.638832341
61 RY*(1)H3 213 0.001201808 - 0.990763023
62 RY*(2)H3 214 0.000746527 - 1.845552158
63 RY*(3)H3 215 0.000479816 - 1.884396352
64 RY*(4)H3 216 0.000231783 - 1.990778695
65 RY*(5)H3 217 0.000004924 - 2.566580674
66 RY*(1)O4 218 0.002810798 - 0.695574917
67 RY*(2)O4 219 0.002471528 - 0.875655178
68 RY*(3)O4 220 0.001049518 - 1.776073153
69 RY*(4)O4 221 0.000338885 - 1.533768905
70 RY*(5)O4 222 0.000234535 - 1.529305423
71 RY*(6)O4 223 0.000107027 - 1.371249863
72 RY*(7)O4 224 0.000058890 - 1.946434952
73 RY*(8)O4 225 0.000053456 - 1.335132372
74 RY*(9)O4 226 0.000001905 - 3.992246370
75 RY*(10)O4 227 0.000001102 - 2.007349467
76 RY*(11)O4 228 0.000000000 - 0.796781355
77 RY*(12)O4 229 -0.000000000 - 4.778027322
78 RY*(13)O4 230 0.000000951 - 4.597655619
79 RY*(14)O4 231 0.000000221 - 6.593461137
80 RY*(15)O4 232 -0.000000000 - 1.560420482
81 RY*(16)O4 233 0.000000000 - 6.536166673
82 RY*(17)O4 234 0.000000016 - 49.625124647
83 RY*(18)O4 235 0.000000000 - 6.537782253
84 RY*(19)O4 236 0.000007474 - 0.834505776
85 RY*(20)O4 237 0.000002403 - 6.713844948
86 RY*(21)O4 238 0.000001292 - 1.706139246
87 RY*(22)O4 239 0.000000120 - 6.726680568
88 RY*(1)O5 240 0.002023947 - 0.833195862
89 RY*(2)O5 241 0.001721783 - 0.915347046
90 RY*(3)O5 242 0.000977865 - 1.323433237
91 RY*(4)O5 243 0.000310134 - 1.997431403
92 RY*(5)O5 244 0.000271036 - 1.590055080
93 RY*(6)O5 245 0.000279764 - 1.533430778
94 RY*(7)O5 246 0.000037517 - 2.807648185
95 RY*(8)O5 247 0.000044822 - 1.529442053
96 RY*(9)O5 248 0.000004246 - 1.510921063
97 RY*(10)O5 249 0.000003888 - 1.401203656
98 RY*(11)O5 250 0.000000000 - 0.626360046
99 RY*(12)O5 251 0.000000000 - 4.900623101
100 RY*(13)O5 252 0.000000982 - 3.723633513
101 RY*(14)O5 253 0.000000619 - 6.413396814
102 RY*(15)O5 254 -0.000000000 - 1.559658150
103 RY*(16)O5 255 0.000000000 - 6.438183021
104 RY*(17)O5 256 0.000000024 - 49.442593358
105 RY*(18)O5 257 0.000000000 - 6.554099995
106 RY*(19)O5 258 0.000007143 - 0.889880427
107 RY*(20)O5 259 0.000000697 - 6.448944651
108 RY*(21)O5 260 0.000000070 - 4.864733437
109 RY*(22)O5 261 0.000000051 - 6.671315456
110 BD*(1)N1-O2 0.217429499 - 0.051196936
111 BD*(1)N1-O4 0.613831447 - -0.182837269
112 BD*(2)N1-O4 0.050511668 - 0.426787386
113 BD*(1)N1-O5 0.059820386 - 0.393025051
114 BD*(1)O2-H3 0.007208362 - 0.333337362

Quote

In the beginning there was nothing, which exploded.