WebMO Job Summary

93504: benzyl cyanide NBO, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C8H7N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -363.801859554 Hartree
Dipole Moment 3.8691 Debye
Server class (94265)
CPU time 34.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.2965195 0.14331646395
b 1.0407198 0.03471467584
c 0.8565022 0.02856983814

Partial Charges

Atom Symbol Charge
1 C -0.412361  
2 C 0.151625  
3 C -0.174271  
4 C -0.129095  
5 C -0.125200  
6 C -0.133214  
7 C -0.169077  
8 H 0.154619  
9 H 0.139271  
10 H 0.135544  
11 H 0.136027  
12 H 0.127449  
13 C 0.358420  
14 N -0.474149  
15 H 0.202455  
16 H 0.211956  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.33465
2 - 2 - -10.24546
3 - 2 - -10.23055
4 - 2 - -10.21827
5 - 2 - -10.20272
6 - 2 - -10.20126
7 - 2 - -10.20011
8 - 2 - -10.19939
9 - 2 - -10.19913
10 - 2 - -0.90544
11 - 2 - -0.86853
12 - 2 - -0.80319
13 - 2 - -0.755
14 - 2 - -0.72609
15 - 2 - -0.61907
16 - 2 - -0.60466
17 - 2 - -0.53215
18 - 2 - -0.51153
19 - 2 - -0.47781
20 - 2 - -0.4714
21 - 2 - -0.44255
22 - 2 - -0.4346
23 - 2 - -0.42786
24 - 2 - -0.37107
25 - 2 - -0.36487
26 - 2 - -0.35879
27 - 2 - -0.35263
28 - 2 - -0.32722
29 - 2 - -0.32577
30 - 2 - -0.26043
31 - 2 - -0.25631
32 - 0 - -0.01468
33 - 0 - -0.01164
34 - 0 - 0.03033
35 - 0 - 0.04036
36 - 0 - 0.09133
37 - 0 - 0.09889
38 - 0 - 0.12802
39 - 0 - 0.13513
40 - 0 - 0.15166
41 - 0 - 0.17177
42 - 0 - 0.17328
43 - 0 - 0.18179
44 - 0 - 0.19753
45 - 0 - 0.24698
46 - 0 - 0.29124
47 - 0 - 0.30385
48 - 0 - 0.31523
49 - 0 - 0.33898
50 - 0 - 0.34458
51 - 0 - 0.48341
52 - 0 - 0.50487
53 - 0 - 0.51203
54 - 0 - 0.53234
55 - 0 - 0.53669
56 - 0 - 0.54538
57 - 0 - 0.55884
58 - 0 - 0.58164
59 - 0 - 0.58539
60 - 0 - 0.60068
61 - 0 - 0.6034
62 - 0 - 0.60691
63 - 0 - 0.61528
64 - 0 - 0.61904
65 - 0 - 0.66143
66 - 0 - 0.66511
67 - 0 - 0.68622
68 - 0 - 0.69687
69 - 0 - 0.73539
70 - 0 - 0.75582
71 - 0 - 0.78637
72 - 0 - 0.80484
73 - 0 - 0.82656
74 - 0 - 0.82817
75 - 0 - 0.84035
76 - 0 - 0.84906
77 - 0 - 0.86637
78 - 0 - 0.87932
79 - 0 - 0.90731
80 - 0 - 0.92165
81 - 0 - 0.94116
82 - 0 - 0.95646
83 - 0 - 0.97906
84 - 0 - 1.00032
85 - 0 - 1.08128
86 - 0 - 1.08985
87 - 0 - 1.11667
88 - 0 - 1.16175
89 - 0 - 1.16725
90 - 0 - 1.20676
91 - 0 - 1.25675
92 - 0 - 1.31906
93 - 0 - 1.41439
94 - 0 - 1.42092
95 - 0 - 1.42411
96 - 0 - 1.46882
97 - 0 - 1.47803
98 - 0 - 1.49667
99 - 0 - 1.50452
100 - 0 - 1.52659
101 - 0 - 1.54702
102 - 0 - 1.60477
103 - 0 - 1.72216
104 - 0 - 1.73696
105 - 0 - 1.77473
106 - 0 - 1.80485
107 - 0 - 1.83511
108 - 0 - 1.87956
109 - 0 - 1.90064
110 - 0 - 1.91382
111 - 0 - 1.93764
112 - 0 - 1.961
113 - 0 - 1.96787
114 - 0 - 2.02149
115 - 0 - 2.04608
116 - 0 - 2.07905
117 - 0 - 2.10173
118 - 0 - 2.13138
119 - 0 - 2.14991
120 - 0 - 2.16604
121 - 0 - 2.22405
122 - 0 - 2.25165
123 - 0 - 2.28351
124 - 0 - 2.29857
125 - 0 - 2.31721
126 - 0 - 2.39294
127 - 0 - 2.56019
128 - 0 - 2.57611
129 - 0 - 2.64303
130 - 0 - 2.67514
131 - 0 - 2.69738
132 - 0 - 2.72898
133 - 0 - 2.73289
134 - 0 - 2.76409
135 - 0 - 2.76747
136 - 0 - 2.81908
137 - 0 - 2.89019
138 - 0 - 3.06465
139 - 0 - 3.22059
140 - 0 - 3.40088
141 - 0 - 4.05457
142 - 0 - 4.07932
143 - 0 - 4.10056
144 - 0 - 4.10618
145 - 0 - 4.17127
146 - 0 - 4.31867
147 - 0 - 4.34383
148 - 0 - 4.58038
149 - 0 - 4.71388
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.56876  
2 C -0.03675  
3 C -0.22958  
4 C -0.22441  
5 C -0.23278  
6 C -0.22138  
7 C -0.22787  
8 H 0.24855  
9 H 0.24105  
10 H 0.23938  
11 H 0.23965  
12 H 0.23399  
13 C 0.28771  
14 N -0.32099  
15 H 0.28381  
16 H 0.28839  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999097357 - -10.106875142
2 C1 Val(2S) 1.049156648 - -0.264062107
3 C1 Ryd(3S) 0.000769040 - 1.509443544
4 C1 Ryd(4S) 0.000010656 - 4.227950674
5 C1 Val(2p) 1.063245380 - -0.113750386
6 C1 Ryd(3p) 0.001406634 - 0.603534458
7 C1 Val(2p) 1.184085551 - -0.129490971
8 C1 Ryd(3p) 0.002277582 - 0.615192251
9 C1 Val(2p) 1.264203355 - -0.135846851
10 C1 Ryd(3p) 0.000780751 - 0.772723359
11 C1 Ryd(3d) 0.000813610 - 2.266442380
12 C1 Ryd(3d) 0.000662297 - 1.888622752
13 C1 Ryd(3d) 0.000782376 - 2.102489144
14 C1 Ryd(3d) 0.000633616 - 2.128357463
15 C1 Ryd(3d) 0.000840106 - 2.151123495
16 C2 Cor(1S) 1.998990181 - -10.068759422
17 C2 Val(2S) 0.878450685 - -0.154183697
18 C2 Ryd(3S) 0.000569202 - 1.006471629
19 C2 Ryd(4S) 0.000052539 - 4.211243711
20 C2 Val(2p) 1.029394843 - -0.063013116
21 C2 Ryd(3p) 0.004526782 - 1.128013488
22 C2 Val(2p) 1.095443889 - -0.062218126
23 C2 Ryd(3p) 0.004353899 - 0.967935109
24 C2 Val(2p) 1.020035536 - -0.112224055
25 C2 Ryd(3p) 0.002111764 - 0.691277367
26 C2 Ryd(3d) 0.000728951 - 2.437093563
27 C2 Ryd(3d) 0.000472771 - 1.941667112
28 C2 Ryd(3d) 0.000581752 - 1.957410126
29 C2 Ryd(3d) 0.000677319 - 2.417681647
30 C2 Ryd(3d) 0.000364575 - 2.272788157
31 C3 Cor(1S) 1.999018425 - -10.052250518
32 C3 Val(2S) 0.950321052 - -0.171200394
33 C3 Ryd(3S) 0.000592657 - 1.231913693
34 C3 Ryd(4S) 0.000039647 - 3.974364397
35 C3 Val(2p) 1.070046026 - -0.048446139
36 C3 Ryd(3p) 0.003645266 - 0.740879050
37 C3 Val(2p) 1.187924997 - -0.066469458
38 C3 Ryd(3p) 0.004998913 - 1.101286138
39 C3 Val(2p) 1.009631542 - -0.112597853
40 C3 Ryd(3p) 0.000596748 - 0.621976448
41 C3 Ryd(3d) 0.000658868 - 2.375716736
42 C3 Ryd(3d) 0.000513792 - 1.962868004
43 C3 Ryd(3d) 0.000320033 - 1.829208090
44 C3 Ryd(3d) 0.000834270 - 2.388438998
45 C3 Ryd(3d) 0.000436281 - 2.264864552
46 C4 Cor(1S) 1.999099063 - -10.054039991
47 C4 Val(2S) 0.960881497 - -0.176871376
48 C4 Ryd(3S) 0.000591272 - 1.252004587
49 C4 Ryd(4S) 0.000032337 - 3.942889356
50 C4 Val(2p) 1.133607465 - -0.052671480
51 C4 Ryd(3p) 0.004870430 - 0.922723625
52 C4 Val(2p) 1.121215733 - -0.051930535
53 C4 Ryd(3p) 0.004914476 - 0.871415608
54 C4 Val(2p) 0.995739063 - -0.108588796
55 C4 Ryd(3p) 0.000672517 - 0.625046372
56 C4 Ryd(3d) 0.000864415 - 2.357128802
57 C4 Ryd(3d) 0.000432413 - 1.879135711
58 C4 Ryd(3d) 0.000456577 - 1.892297884
59 C4 Ryd(3d) 0.000615308 - 2.375954980
60 C4 Ryd(3d) 0.000416670 - 2.246832480
61 C5 Cor(1S) 1.999093817 - -10.052406425
62 C5 Val(2S) 0.963690103 - -0.177094078
63 C5 Ryd(3S) 0.000533991 - 1.245508403
64 C5 Ryd(4S) 0.000032505 - 3.950142162
65 C5 Val(2p) 1.182320710 - -0.059344081
66 C5 Ryd(3p) 0.005010199 - 1.064997304
67 C5 Val(2p) 1.076671487 - -0.043721160
68 C5 Ryd(3p) 0.004451571 - 0.733830471
69 C5 Val(2p) 0.997482380 - -0.107243809
70 C5 Ryd(3p) 0.000720029 - 0.620798976
71 C5 Ryd(3d) 0.000722288 - 2.367756799
72 C5 Ryd(3d) 0.000360817 - 1.835135140
73 C5 Ryd(3d) 0.000485449 - 1.941862146
74 C5 Ryd(3d) 0.000775296 - 2.362261358
75 C5 Ryd(3d) 0.000430998 - 2.247126717
76 C6 Cor(1S) 1.999103690 - -10.052815908
77 C6 Val(2S) 0.961396320 - -0.175382656
78 C6 Ryd(3S) 0.000589115 - 1.269271266
79 C6 Ryd(4S) 0.000032128 - 3.932331755
80 C6 Val(2p) 1.062959775 - -0.040463962
81 C6 Ryd(3p) 0.004500472 - 0.702301377
82 C6 Val(2p) 1.194349852 - -0.060371482
83 C6 Ryd(3p) 0.005390424 - 1.106355296
84 C6 Val(2p) 0.989640837 - -0.106704367
85 C6 Ryd(3p) 0.000628099 - 0.619714346
86 C6 Ryd(3d) 0.000642926 - 2.371516314
87 C6 Ryd(3d) 0.000515153 - 1.964173704
88 C6 Ryd(3d) 0.000341440 - 1.813785995
89 C6 Ryd(3d) 0.000851757 - 2.360655761
90 C6 Ryd(3d) 0.000435814 - 2.249144793
91 C7 Cor(1S) 1.999019641 - -10.048613058
92 C7 Val(2S) 0.952573677 - -0.167402692
93 C7 Ryd(3S) 0.000634957 - 1.213917439
94 C7 Ryd(4S) 0.000042302 - 3.999180658
95 C7 Val(2p) 1.148845706 - -0.058270269
96 C7 Ryd(3p) 0.003958350 - 1.006246400
97 C7 Val(2p) 1.116655466 - -0.048792216
98 C7 Ryd(3p) 0.004269317 - 0.881979699
99 C7 Val(2p) 0.998523082 - -0.109049793
100 C7 Ryd(3p) 0.000594743 - 0.633452030
101 C7 Ryd(3d) 0.000843443 - 2.382624214
102 C7 Ryd(3d) 0.000417240 - 1.880583571
103 C7 Ryd(3d) 0.000447954 - 1.913743163
104 C7 Ryd(3d) 0.000626841 - 2.402505590
105 C7 Ryd(3d) 0.000417915 - 2.271156163
106 H8 Val(1S) 0.750301229 - 0.095035013
107 H8 Ryd(2S) 0.001151558 - 0.609881393
108 H9 Val(1S) 0.758123371 - 0.091356259
109 H9 Ryd(2S) 0.000824714 - 0.560075269
110 H10 Val(1S) 0.759814584 - 0.089778424
111 H10 Ryd(2S) 0.000806819 - 0.558264766
112 H11 Val(1S) 0.759508632 - 0.087822042
113 H11 Ryd(2S) 0.000840890 - 0.557014061
114 H12 Val(1S) 0.764973752 - 0.076726897
115 H12 Ryd(2S) 0.001033647 - 0.563266537
116 C13 Cor(1S) 1.999421681 - -10.097704803
117 C13 Val(2S) 0.850753337 - -0.148042871
118 C13 Ryd(3S) 0.009072630 - 1.029169645
119 C13 Ryd(4S) 0.000236423 - 3.723081421
120 C13 Val(2p) 0.957297586 - -0.010969588
121 C13 Ryd(3p) 0.011284053 - 0.719076681
122 C13 Val(2p) 0.948131550 - -0.028267361
123 C13 Ryd(3p) 0.009095074 - 0.698772085
124 C13 Val(2p) 0.921709874 - -0.087884226
125 C13 Ryd(3p) 0.002793482 - 0.618577738
126 C13 Ryd(3d) 0.000477559 - 2.730043138
127 C13 Ryd(3d) 0.000436819 - 2.182008203
128 C13 Ryd(3d) 0.000441952 - 2.099462459
129 C13 Ryd(3d) 0.000841135 - 2.352294210
130 C13 Ryd(3d) 0.000300426 - 2.123132515
131 N14 Cor(1S) 1.999644878 - -14.072203628
132 N14 Val(2S) 1.590047873 - -0.577429432
133 N14 Ryd(3S) 0.004560750 - 1.854026196
134 N14 Ryd(4S) 0.000004478 - 3.984953432
135 N14 Val(2p) 1.318136625 - -0.160551543
136 N14 Ryd(3p) 0.001280762 - 0.810345075
137 N14 Val(2p) 1.266406764 - -0.156669860
138 N14 Ryd(3p) 0.001202887 - 0.813686327
139 N14 Val(2p) 1.125567701 - -0.143047255
140 N14 Ryd(3p) 0.000338101 - 0.809387681
141 N14 Ryd(3d) 0.003785647 - 2.290611328
142 N14 Ryd(3d) 0.002484228 - 1.887606998
143 N14 Ryd(3d) 0.001987357 - 1.863579893
144 N14 Ryd(3d) 0.003931809 - 1.885356045
145 N14 Ryd(3d) 0.001607277 - 1.911024120
146 H15 Val(1S) 0.714998653 - 0.062583975
147 H15 Ryd(2S) 0.001194662 - 0.627067182
148 H16 Val(1S) 0.710360980 - 0.063472929
149 H16 Ryd(2S) 0.001248315 - 0.621318806

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.78%)p2.47(71.19%)d0.00(0.04%) 1.025502743 - -0.134590236
2 BD(1)C2(C1) 2s(29.81%)p2.35(70.15%)d0.00(0.04%) 0.968199977 - -0.118058427
3 BD(1)C1(C13) 1s(24.65%)p3.05(75.28%)d0.00(0.06%) 1.014985991 - -0.134070346
4 BD(1)C13(C1) 13s(53.32%)p0.87(46.64%)d0.00(0.03%) 0.994939912 - -0.143713212
5 BD(1)C1(H15) 1s(23.51%)p3.25(76.43%)d0.00(0.06%) 1.261146897 - -0.178994398
6 BD(1)H15(C1) 15s(100.00%) 0.714994272 - 0.064035366
7 BD(1)C1(H16) 1s(23.07%)p3.33(76.88%)d0.00(0.06%) 1.262118688 - -0.179631113
8 BD(1)H16(C1) 16s(100.00%) 0.710354238 - 0.065294603
9 BD(1)C2(C3) 2s(34.99%)p1.86(64.98%)d0.00(0.04%) 1.017077042 - -0.075965099
10 BD(1)C3(C2) 3s(35.10%)p1.85(64.86%)d0.00(0.04%) 0.979444329 - -0.054697303
11 BD(1)C2(C7) 2s(35.16%)p1.84(64.80%)d0.00(0.03%) 1.020349546 - -0.076999075
12 BD(1)C7(C2) 7s(34.77%)p1.87(65.19%)d0.00(0.04%) 0.977813441 - -0.050237288
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.019270406 - -0.113616885
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994985709 - -0.109177741
15 BD(1)C3(C4) 3s(35.60%)p1.81(64.36%)d0.00(0.04%) 1.004079314 - -0.063903070
16 BD(1)C4(C3) 4s(35.10%)p1.85(64.86%)d0.00(0.04%) 0.989248241 - -0.055846364
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.008077492 - -0.113966477
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.991677415 - -0.109990347
19 BD(1)C3(H12) 3s(29.25%)p2.42(70.69%)d0.00(0.05%) 1.230117387 - -0.149228904
20 BD(1)H12(C3) 12s(100.00%) 0.764971406 - 0.077655850
21 BD(1)C4(C5) 4s(35.25%)p1.84(64.71%)d0.00(0.04%) 1.000205725 - -0.060888136
22 BD(1)C5(C4) 5s(35.05%)p1.85(64.91%)d0.00(0.04%) 0.996180836 - -0.058327017
23 BD(1)C4(H11) 4s(29.61%)p2.38(70.34%)d0.00(0.05%) 1.234911907 - -0.145139676
24 BD(1)H11(C4) 11s(100.00%) 0.759507208 - 0.088556890
25 BD(1)C5(C6) 5s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.997966670 - -0.058110186
26 BD(1)C6(C5) 6s(35.24%)p1.84(64.72%)d0.00(0.04%) 0.998717371 - -0.059039397
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995532620 - -0.109084500
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.988027030 - -0.108428382
29 BD(1)C5(H10) 5s(29.77%)p2.36(70.17%)d0.00(0.05%) 1.235147974 - -0.143844037
30 BD(1)H10(C5) 10s(100.00%) 0.759813173 - 0.090510223
31 BD(1)C6(C7) 6s(35.09%)p1.85(64.87%)d0.00(0.04%) 0.989898021 - -0.054173395
32 BD(1)C7(C6) 7s(35.45%)p1.82(64.52%)d0.00(0.04%) 1.003739574 - -0.060502805
33 BD(1)C6(H9) 6s(29.63%)p2.37(70.32%)d0.00(0.05%) 1.236321773 - -0.143179340
34 BD(1)H9(C6) 9s(100.00%) 0.758121931 - 0.092096575
35 BD(1)C7(H8) 7s(29.75%)p2.36(70.20%)d0.00(0.05%) 1.243889670 - -0.145932774
36 BD(1)H8(C7) 8s(100.00%) 0.750297323 - 0.096263998
37 BD(1)C13(N14) 13s(46.84%)p1.13(53.13%)d0.00(0.03%) 0.849404969 - 0.078750373
38 BD(1)N14(C13) 14s(46.49%)p1.14(53.16%)d0.01(0.35%) 1.157433950 - -0.229777078
39 BD(2)C13(N14) 13s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.918079410 - -0.097225660
40 BD(2)N14(C13) 14s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.103783168 - -0.139459974
41 BD(3)C13(N14) 13s(0.02%)p99.99(99.92%)d2.91(0.06%) 0.924698926 - -0.097397347
42 BD(3)N14(C13) 14s(0.01%)p1.00(99.61%)d0.00(0.38%) 1.088905824 - -0.138822763
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999096500 - -10.107347974
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998985645 - -10.068918023
45 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999022359 - -10.052646965
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999102424 - -10.054382569
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999096982 - -10.052783138
48 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999106989 - -10.053155995
49 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999023137 - -10.049034403
50 CR(1)C13 s(100.00%) 1.999420031 - -10.097885582
51 CR(1)N14 s(100.00%)p0.00(0.00%) 1.999640366 - -14.074089212
52 LP(1)N14 s(53.58%)p0.87(46.36%)d0.00(0.06%) 1.968586195 - -0.511470443
53 RY*(1)C1 s(0.18%)p99.99(92.28%)d43.03(7.54%) 0.003273117 - 0.803234585
54 RY*(2)C1 s(0.68%)p84.70(57.79%)d60.88(41.53%) 0.000896416 - 1.448023924
55 RY*(3)C1 s(43.37%)p0.63(27.23%)d0.68(29.40%) 0.000729327 - 1.400144825
56 RY*(4)C1 s(29.55%)p0.33(9.85%)d2.05(60.60%) 0.000431916 - 1.626192403
57 RY*(5)C1 s(16.36%)p3.07(50.20%)d2.04(33.44%) 0.000381445 - 1.180760452
58 RY*(6)C1 s(3.81%)p4.18(15.94%)d21.06(80.25%) 0.000134679 - 1.970205262
59 RY*(7)C1 s(3.88%)p4.74(18.40%)d20.01(77.72%) 0.000043381 - 2.015591798
60 RY*(8)C1 s(5.19%)p3.98(20.64%)d14.30(74.17%) 0.000011905 - 1.742179052
61 RY*(9)C1 s(96.86%)p0.00(0.42%)d0.03(2.72%) 0.000007278 - 4.131513275
62 RY*(10)C1 s(0.11%)p67.94(7.48%)d99.99(92.41%) 0.000004677 - 1.932642554
63 RY*(1)C2 s(4.10%)p21.73(89.13%)d1.65(6.76%) 0.004926464 - 1.285895041
64 RY*(2)C2 s(0.03%)p99.99(96.07%)d99.99(3.91%) 0.004231544 - 1.012057075
65 RY*(3)C2 s(1.86%)p48.10(89.47%)d4.66(8.67%) 0.002228512 - 0.788845246
66 RY*(4)C2 s(0.00%)p1.00(0.26%)d99.99(99.74%) 0.000697285 - 1.934381181
67 RY*(5)C2 s(91.83%)p0.06(5.68%)d0.03(2.50%) 0.000345120 - 1.024346976
68 RY*(6)C2 s(2.46%)p1.37(3.38%)d38.31(94.16%) 0.000177828 - 2.374649879
69 RY*(7)C2 s(0.06%)p99.99(8.52%)d99.99(91.42%) 0.000124437 - 1.821893576
70 RY*(8)C2 s(14.37%)p0.43(6.20%)d5.53(79.43%) 0.000076165 - 2.604074629
71 RY*(9)C2 s(58.75%)p0.02(1.38%)d0.68(39.87%) 0.000052873 - 3.438743281
72 RY*(10)C2 s(26.58%)p0.00(0.02%)d2.76(73.40%) 0.000011844 - 2.739854119
73 RY*(1)C3 s(0.04%)p99.99(92.65%)d99.99(7.31%) 0.004812854 - 1.265748301
74 RY*(2)C3 s(0.16%)p99.99(97.08%)d17.60(2.76%) 0.002505867 - 0.760588801
75 RY*(3)C3 s(0.42%)p29.96(12.53%)d99.99(87.05%) 0.000647621 - 1.769682139
76 RY*(4)C3 s(0.56%)p99.99(77.52%)d39.31(21.92%) 0.000444858 - 0.872646452
77 RY*(5)C3 s(97.03%)p0.01(0.92%)d0.02(2.05%) 0.000259944 - 1.093505770
78 RY*(6)C3 s(2.53%)p0.99(2.52%)d37.50(94.95%) 0.000089404 - 2.378948299
79 RY*(7)C3 s(55.84%)p0.01(0.60%)d0.78(43.56%) 0.000045125 - 3.331325196
80 RY*(8)C3 s(1.22%)p5.34(6.52%)d75.57(92.26%) 0.000021319 - 2.258239254
81 RY*(9)C3 s(0.79%)p11.84(9.33%)d99.99(89.88%) 0.000003594 - 1.767447823
82 RY*(10)C3 s(41.46%)p0.01(0.48%)d1.40(58.07%) 0.000007051 - 2.976862429
83 RY*(1)C4 s(0.31%)p99.99(92.41%)d23.14(7.27%) 0.004863218 - 1.262312927
84 RY*(2)C4 s(0.21%)p99.99(98.32%)d6.89(1.47%) 0.002931805 - 0.703424695
85 RY*(3)C4 s(0.02%)p99.99(7.71%)d99.99(92.28%) 0.000653303 - 1.834559799
86 RY*(4)C4 s(0.48%)p99.99(80.54%)d39.29(18.98%) 0.000391425 - 0.826179139
87 RY*(5)C4 s(96.87%)p0.01(0.61%)d0.03(2.52%) 0.000257015 - 1.133304475
88 RY*(6)C4 s(0.22%)p6.94(1.55%)d99.99(98.22%) 0.000100713 - 2.350678519
89 RY*(7)C4 s(51.81%)p0.01(0.36%)d0.92(47.84%) 0.000046536 - 3.362841378
90 RY*(8)C4 s(6.56%)p1.10(7.24%)d13.15(86.20%) 0.000012937 - 2.171884294
91 RY*(9)C4 s(1.36%)p8.16(11.06%)d64.63(87.58%) 0.000000605 - 1.725687145
92 RY*(10)C4 s(42.19%)p0.01(0.33%)d1.36(57.48%) 0.000005965 - 2.976701949
93 RY*(1)C5 s(0.46%)p99.99(91.83%)d16.70(7.70%) 0.004726104 - 1.270684440
94 RY*(2)C5 s(0.00%)p1.00(98.50%)d0.02(1.50%) 0.002712087 - 0.701522058
95 RY*(3)C5 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000597967 - 1.925458221
96 RY*(4)C5 s(0.00%)p1.00(88.89%)d0.12(11.11%) 0.000436465 - 0.722500920
97 RY*(5)C5 s(96.31%)p0.00(0.06%)d0.04(3.63%) 0.000215166 - 1.122325748
98 RY*(6)C5 s(0.02%)p73.91(1.54%)d99.99(98.44%) 0.000103085 - 2.357565195
99 RY*(7)C5 s(54.49%)p0.00(0.19%)d0.83(45.33%) 0.000047194 - 3.421006643
100 RY*(8)C5 s(5.47%)p1.45(7.96%)d15.82(86.57%) 0.000012981 - 2.126724717
101 RY*(9)C5 s(0.46%)p21.83(10.08%)d99.99(89.45%) 0.000000364 - 1.712864597
102 RY*(10)C5 s(42.82%)p0.00(0.11%)d1.33(57.07%) 0.000005142 - 2.991106265
103 RY*(1)C6 s(0.41%)p99.99(92.44%)d17.37(7.15%) 0.004963370 - 1.264798473
104 RY*(2)C6 s(0.13%)p99.99(98.43%)d11.35(1.45%) 0.002912591 - 0.707246818
105 RY*(3)C6 s(0.09%)p1.12(0.10%)d99.99(99.80%) 0.000621546 - 1.939625067
106 RY*(4)C6 s(0.11%)p99.99(88.25%)d99.99(11.64%) 0.000391621 - 0.725946014
107 RY*(5)C6 s(97.08%)p0.00(0.25%)d0.03(2.67%) 0.000250120 - 1.154618947
108 RY*(6)C6 s(0.38%)p4.04(1.52%)d99.99(98.10%) 0.000101292 - 2.350735120
109 RY*(7)C6 s(50.95%)p0.01(0.37%)d0.96(48.68%) 0.000046696 - 3.346846974
110 RY*(8)C6 s(6.63%)p1.08(7.17%)d13.01(86.20%) 0.000012632 - 2.172995314
111 RY*(9)C6 s(0.40%)p28.88(11.45%)d99.99(88.16%) 0.000000366 - 1.696273252
112 RY*(10)C6 s(43.86%)p0.00(0.16%)d1.28(55.98%) 0.000006385 - 3.012402764
113 RY*(1)C7 s(0.01%)p99.99(92.42%)d99.99(7.57%) 0.004478178 - 1.276774294
114 RY*(2)C7 s(0.10%)p99.99(97.26%)d25.20(2.63%) 0.002402085 - 0.794758701
115 RY*(3)C7 s(0.76%)p32.23(24.43%)d98.72(74.81%) 0.000683528 - 1.607779549
116 RY*(4)C7 s(1.02%)p63.45(65.03%)d33.13(33.95%) 0.000413701 - 1.047379501
117 RY*(5)C7 s(95.75%)p0.02(1.71%)d0.03(2.54%) 0.000274999 - 1.088718303
118 RY*(6)C7 s(2.94%)p0.80(2.36%)d32.17(94.70%) 0.000086248 - 2.385096279
119 RY*(7)C7 s(62.58%)p0.01(0.36%)d0.59(37.06%) 0.000044450 - 3.501484376
120 RY*(8)C7 s(1.33%)p5.21(6.94%)d68.93(91.73%) 0.000022135 - 2.243571354
121 RY*(9)C7 s(2.59%)p3.54(9.19%)d34.02(88.22%) 0.000006145 - 1.799437000
122 RY*(10)C7 s(32.94%)p0.01(0.45%)d2.02(66.62%) 0.000007633 - 2.823146553
123 RY*(1)H8 s(100.00%) 0.001155465 - 0.608652408
124 RY*(1)H9 s(100.00%) 0.000826154 - 0.559334952
125 RY*(1)H10 s(100.00%) 0.000808229 - 0.557532967
126 RY*(1)H11 s(100.00%) 0.000842314 - 0.556279213
127 RY*(1)H12 s(100.00%) 0.001035993 - 0.562337584
128 RY*(1)C13 s(21.40%)p3.65(78.06%)d0.03(0.54%) 0.019881426 - 0.659703576
129 RY*(2)C13 s(5.70%)p14.34(81.73%)d2.21(12.57%) 0.002623150 - 0.907198994
130 RY*(3)C13 s(0.12%)p99.99(77.02%)d99.99(22.85%) 0.002040648 - 1.005576582
131 RY*(4)C13 s(74.54%)p0.26(19.29%)d0.08(6.17%) 0.001003306 - 1.086082183
132 RY*(5)C13 s(16.39%)p0.61(9.94%)d4.50(73.67%) 0.000108403 - 2.675964995
133 RY*(6)C13 s(34.98%)p0.26(9.20%)d1.60(55.81%) 0.000057769 - 3.258832948
134 RY*(7)C13 s(39.94%)p0.01(0.48%)d1.49(59.58%) 0.000015286 - 2.802871122
135 RY*(8)C13 s(0.75%)p12.90(9.65%)d99.99(89.61%) 0.000007968 - 1.889977869
136 RY*(9)C13 s(3.47%)p2.92(10.13%)d24.89(86.40%) 0.000004825 - 2.004371687
137 RY*(10)C13 s(2.51%)p1.95(4.88%)d36.95(92.62%) 0.000007551 - 1.969640718
138 RY*(1)N14 s(72.90%)p0.36(26.21%)d0.01(0.89%) 0.002427576 - 1.706455696
139 RY*(2)N14 s(23.95%)p2.34(56.12%)d0.83(19.94%) 0.000140468 - 1.317621830
140 RY*(3)N14 s(1.23%)p76.75(94.14%)d3.78(4.63%) 0.000041816 - 0.905480168
141 RY*(4)N14 s(0.50%)p99.99(94.90%)d9.21(4.60%) 0.000017627 - 0.912196613
142 RY*(5)N14 s(98.75%)p0.01(1.07%)d0.00(0.18%) 0.000001379 - 3.963133912
143 RY*(6)N14 s(1.66%)p8.72(14.48%)d50.51(83.86%) 0.000005194 - 2.021991874
144 RY*(7)N14 s(0.29%)p17.74(5.14%)d99.99(94.57%) 0.000000735 - 1.801314436
145 RY*(8)N14 s(0.15%)p11.65(1.77%)d99.99(98.07%) 0.000001054 - 1.821542286
146 RY*(9)N14 s(0.02%)p99.99(3.38%)d99.99(96.60%) 0.000000902 - 1.819680485
147 RY*(10)N14 s(0.49%)p8.31(4.03%)d99.99(95.48%) 0.000000885 - 1.824877546
148 RY*(1)H15 s(100.00%) 0.001199042 - 0.625615791
149 RY*(1)H16 s(100.00%) 0.001255058 - 0.619497133

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 463, 464 1.967998084 - -0.636985675
2 BD(1)C1-C13 465, 466 1.988202281 - -0.712631089
3 BD(1)C1-H15 467, 468 1.963135922 - -0.531865688
4 BD(1)C1-H16 469, 470 1.955485244 - -0.528729934
5 BD(1)C2-C3 471, 472 1.975043453 - -0.699695282
6 BD(1)C2-C7 473, 474 1.975689916 - -0.699644084
7 BD(2)C2-C7 475, 476 1.663621480 - -0.253367950
8 BD(1)C3-C4 477, 478 1.978812580 - -0.696587292
9 BD(2)C3-C4 479, 480 1.670599061 - -0.252868829
10 BD(1)C3-H12 481, 482 1.982270951 - -0.528946323
11 BD(1)C4-C5 483, 484 1.980848217 - -0.694364593
12 BD(1)C4-H11 485, 486 1.982579186 - -0.525865897
13 BD(1)C5-C6 487, 488 1.981143205 - -0.694310547
14 BD(2)C5-C6 489, 490 1.658798810 - -0.249513881
15 BD(1)C5-H10 491, 492 1.982864451 - -0.524846723
16 BD(1)C6-C7 493, 494 1.979011634 - -0.693583315
17 BD(1)C6-H9 495, 496 1.982606902 - -0.523475572
18 BD(1)C7-H8 497, 498 1.980720416 - -0.522904365
19 BD(1)C13-N14 499, 500 1.996704537 - -1.047040179
20 BD(2)C13-N14 501, 502 1.989037100 - -0.337452130
21 BD(3)C13-N14 503, 504 1.986089318 - -0.337879122
22 CR(1)C1 505 1.999096500 - -10.107347974
23 CR(1)C2 506 1.998985645 - -10.068918023
24 CR(1)C3 507 1.999022359 - -10.052646965
25 CR(1)C4 508 1.999102424 - -10.054382569
26 CR(1)C5 509 1.999096982 - -10.052783138
27 CR(1)C6 510 1.999106989 - -10.053155995
28 CR(1)C7 511 1.999023137 - -10.049034403
29 CR(1)C13 512 1.999420031 - -10.097885582
30 CR(1)N14 513 1.999640365 - -14.074089204
31 LP(1)N14 514 1.968586194 - -0.511470443
32 RY*(1)C1 515 0.003273117 - 0.803234585
33 RY*(2)C1 516 0.000896416 - 1.448023924
34 RY*(3)C1 517 0.000729327 - 1.400144825
35 RY*(4)C1 518 0.000431916 - 1.626192403
36 RY*(5)C1 519 0.000381445 - 1.180760452
37 RY*(6)C1 520 0.000134679 - 1.970205262
38 RY*(7)C1 521 0.000043381 - 2.015591798
39 RY*(8)C1 522 0.000011905 - 1.742179052
40 RY*(9)C1 523 0.000007278 - 4.131513275
41 RY*(10)C1 524 0.000004677 - 1.932642554
42 RY*(1)C2 525 0.004926464 - 1.285895041
43 RY*(2)C2 526 0.004231544 - 1.012057075
44 RY*(3)C2 527 0.002228512 - 0.788845246
45 RY*(4)C2 528 0.000697285 - 1.934381181
46 RY*(5)C2 529 0.000345120 - 1.024346976
47 RY*(6)C2 530 0.000177828 - 2.374649879
48 RY*(7)C2 531 0.000124437 - 1.821893576
49 RY*(8)C2 532 0.000076165 - 2.604074629
50 RY*(9)C2 533 0.000052873 - 3.438743281
51 RY*(10)C2 534 0.000011844 - 2.739854119
52 RY*(1)C3 535 0.004812854 - 1.265748301
53 RY*(2)C3 536 0.002505867 - 0.760588801
54 RY*(3)C3 537 0.000647621 - 1.769682139
55 RY*(4)C3 538 0.000444858 - 0.872646452
56 RY*(5)C3 539 0.000259944 - 1.093505770
57 RY*(6)C3 540 0.000089404 - 2.378948299
58 RY*(7)C3 541 0.000045125 - 3.331325196
59 RY*(8)C3 542 0.000021319 - 2.258239254
60 RY*(9)C3 543 0.000003594 - 1.767447823
61 RY*(10)C3 544 0.000007051 - 2.976862429
62 RY*(1)C4 545 0.004863218 - 1.262312927
63 RY*(2)C4 546 0.002931805 - 0.703424695
64 RY*(3)C4 547 0.000653303 - 1.834559799
65 RY*(4)C4 548 0.000391425 - 0.826179139
66 RY*(5)C4 549 0.000257015 - 1.133304475
67 RY*(6)C4 550 0.000100713 - 2.350678519
68 RY*(7)C4 551 0.000046536 - 3.362841378
69 RY*(8)C4 552 0.000012937 - 2.171884294
70 RY*(9)C4 553 0.000000605 - 1.725687145
71 RY*(10)C4 554 0.000005965 - 2.976701949
72 RY*(1)C5 555 0.004726104 - 1.270684440
73 RY*(2)C5 556 0.002712087 - 0.701522058
74 RY*(3)C5 557 0.000597967 - 1.925458221
75 RY*(4)C5 558 0.000436465 - 0.722500920
76 RY*(5)C5 559 0.000215166 - 1.122325748
77 RY*(6)C5 560 0.000103085 - 2.357565195
78 RY*(7)C5 561 0.000047194 - 3.421006643
79 RY*(8)C5 562 0.000012981 - 2.126724717
80 RY*(9)C5 563 0.000000364 - 1.712864597
81 RY*(10)C5 564 0.000005142 - 2.991106265
82 RY*(1)C6 565 0.004963370 - 1.264798473
83 RY*(2)C6 566 0.002912591 - 0.707246818
84 RY*(3)C6 567 0.000621546 - 1.939625067
85 RY*(4)C6 568 0.000391621 - 0.725946014
86 RY*(5)C6 569 0.000250120 - 1.154618947
87 RY*(6)C6 570 0.000101292 - 2.350735120
88 RY*(7)C6 571 0.000046696 - 3.346846974
89 RY*(8)C6 572 0.000012632 - 2.172995314
90 RY*(9)C6 573 0.000000366 - 1.696273252
91 RY*(10)C6 574 0.000006385 - 3.012402764
92 RY*(1)C7 575 0.004478178 - 1.276774294
93 RY*(2)C7 576 0.002402085 - 0.794758701
94 RY*(3)C7 577 0.000683528 - 1.607779549
95 RY*(4)C7 578 0.000413701 - 1.047379501
96 RY*(5)C7 579 0.000274999 - 1.088718303
97 RY*(6)C7 580 0.000086248 - 2.385096279
98 RY*(7)C7 581 0.000044450 - 3.501484376
99 RY*(8)C7 582 0.000022135 - 2.243571354
100 RY*(9)C7 583 0.000006145 - 1.799437000
101 RY*(10)C7 584 0.000007633 - 2.823146553
102 RY*(1)H8 585 0.001155465 - 0.608652408
103 RY*(1)H9 586 0.000826154 - 0.559334952
104 RY*(1)H10 587 0.000808229 - 0.557532967
105 RY*(1)H11 588 0.000842314 - 0.556279213
106 RY*(1)H12 589 0.001035993 - 0.562337584
107 RY*(1)C13 590 0.019881426 - 0.659703576
108 RY*(2)C13 591 0.002623150 - 0.907198994
109 RY*(3)C13 592 0.002040648 - 1.005576582
110 RY*(4)C13 593 0.001003306 - 1.086082183
111 RY*(5)C13 594 0.000108403 - 2.675964995
112 RY*(6)C13 595 0.000057769 - 3.258832948
113 RY*(7)C13 596 0.000015286 - 2.802871122
114 RY*(8)C13 597 0.000007968 - 1.889977869
115 RY*(9)C13 598 0.000004825 - 2.004371687
116 RY*(10)C13 599 0.000007551 - 1.969640718
117 RY*(1)N14 600 0.002427576 - 1.706455696
118 RY*(2)N14 601 0.000140468 - 1.317621830
119 RY*(3)N14 602 0.000041816 - 0.905480168
120 RY*(4)N14 603 0.000017627 - 0.912196613
121 RY*(5)N14 604 0.000001379 - 3.963133912
122 RY*(6)N14 605 0.000005194 - 2.021991874
123 RY*(7)N14 606 0.000000735 - 1.801314436
124 RY*(8)N14 607 0.000001054 - 1.821542286
125 RY*(9)N14 608 0.000000902 - 1.819680485
126 RY*(10)N14 609 0.000000885 - 1.824877546
127 RY*(1)H15 610 0.001199042 - 0.625615791
128 RY*(1)H16 611 0.001255058 - 0.619497133
129 BD*(1)C1-C2 0.025704636 - 0.384337013
130 BD*(1)C1-C13 0.021723621 - 0.434847530
131 BD*(1)C1-H15 0.013005247 - 0.416906656
132 BD*(1)C1-H16 0.016987682 - 0.414393423
133 BD*(1)C2-C3 0.021477918 - 0.569032879
134 BD*(1)C2-C7 0.022473069 - 0.572407722
135 BD*(2)C2-C7 0.350634635 - 0.030573324
136 BD*(1)C3-C4 0.014514975 - 0.576837858
137 BD*(2)C3-C4 0.329155845 - 0.028912005
138 BD*(1)C3-H12 0.012817842 - 0.457373268
139 BD*(1)C4-C5 0.015538344 - 0.575149440
140 BD*(1)C4-H11 0.011839929 - 0.469283111
141 BD*(1)C5-C6 0.015540835 - 0.577160963
142 BD*(2)C5-C6 0.324760840 - 0.032000998
143 BD*(1)C5-H10 0.012096696 - 0.471512908
144 BD*(1)C6-C7 0.014625961 - 0.578907115
145 BD*(1)C6-H9 0.011836801 - 0.472392807
146 BD*(1)C7-H8 0.013466576 - 0.473235589
147 BD*(1)C13-N14 0.010134381 - 0.896013474
148 BD*(2)C13-N14 0.032825477 - 0.100766496
149 BD*(3)C13-N14 0.027515431 - 0.101659012

Quote

ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER