WebMO Job Summary

199160: C2H7N ethyl amine, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C2H7N
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -135.224257436 Hartree
Dipole Moment 1.3225 Debye
Server class (200228)
CPU time 24.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 32.7894291 1.09373762498
b 8.8866967 0.29642829440
c 7.8057960 0.26037332800

Partial Charges

Atom Symbol Charge
1 C -0.355275  
2 C -0.085829  
3 N -0.479824  
4 H 0.209926  
5 H 0.198890  
6 H 0.092301  
7 H 0.083615  
8 H 0.110750  
9 H 0.124501  
10 H 0.100945  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.29273
2 - 2 - -10.19208
3 - 2 - -10.15677
4 - 2 - -0.88202
5 - 2 - -0.73293
6 - 2 - -0.60619
7 - 2 - -0.49184
8 - 2 - -0.4661
9 - 2 - -0.42748
10 - 2 - -0.37207
11 - 2 - -0.36753
12 - 2 - -0.34932
13 - 2 - -0.24379
14 - 0 - 0.00148
15 - 0 - 0.02622
16 - 0 - 0.03113
17 - 0 - 0.04433
18 - 0 - 0.07104
19 - 0 - 0.07551
20 - 0 - 0.08183
21 - 0 - 0.10212
22 - 0 - 0.11964
23 - 0 - 0.12826
24 - 0 - 0.1448
25 - 0 - 0.16877
26 - 0 - 0.17429
27 - 0 - 0.19517
28 - 0 - 0.20276
29 - 0 - 0.22274
30 - 0 - 0.23013
31 - 0 - 0.23401
32 - 0 - 0.24297
33 - 0 - 0.26135
34 - 0 - 0.28339
35 - 0 - 0.39639
36 - 0 - 0.42206
37 - 0 - 0.4423
38 - 0 - 0.4587
39 - 0 - 0.49507
40 - 0 - 0.5178
41 - 0 - 0.55307
42 - 0 - 0.5824
43 - 0 - 0.597
44 - 0 - 0.60944
45 - 0 - 0.6242
46 - 0 - 0.65486
47 - 0 - 0.69239
48 - 0 - 0.70421
49 - 0 - 0.72118
50 - 0 - 0.73487
51 - 0 - 0.76408
52 - 0 - 0.79955
53 - 0 - 0.81707
54 - 0 - 0.91083
55 - 0 - 0.91863
56 - 0 - 0.98255
57 - 0 - 1.01359
58 - 0 - 1.05284
59 - 0 - 1.14027
60 - 0 - 1.17357
61 - 0 - 1.2069
62 - 0 - 1.24802
63 - 0 - 1.26036
64 - 0 - 1.30433
65 - 0 - 1.38621
66 - 0 - 1.40315
67 - 0 - 1.46227
68 - 0 - 1.50285
69 - 0 - 1.65258
70 - 0 - 1.68635
71 - 0 - 1.71184
72 - 0 - 1.7351
73 - 0 - 1.78773
74 - 0 - 1.84229
75 - 0 - 1.91952
76 - 0 - 1.96485
77 - 0 - 1.9888
78 - 0 - 2.14776
79 - 0 - 2.17202
80 - 0 - 2.18775
81 - 0 - 2.24112
82 - 0 - 2.28746
83 - 0 - 2.33537
84 - 0 - 2.35777
85 - 0 - 2.3734
86 - 0 - 2.42924
87 - 0 - 2.44886
88 - 0 - 2.56509
89 - 0 - 2.59592
90 - 0 - 2.65706
91 - 0 - 2.67531
92 - 0 - 2.70561
93 - 0 - 2.72092
94 - 0 - 2.73211
95 - 0 - 2.80883
96 - 0 - 2.85516
97 - 0 - 3.09994
98 - 0 - 3.24422
99 - 0 - 3.25792
100 - 0 - 3.32885
101 - 0 - 3.35999
102 - 0 - 3.43321
103 - 0 - 3.43983
104 - 0 - 3.45865
105 - 0 - 3.49973
106 - 0 - 3.55179
107 - 0 - 3.57946
108 - 0 - 3.65152
109 - 0 - 4.09878
110 - 0 - 4.21284
111 - 0 - 4.22152
112 - 0 - 4.25179
113 - 0 - 4.47262
114 - 0 - 4.79997
115 - 0 - 4.87573
116 - 0 - 4.98743
117 - 0 - 5.07499
118 - 0 - 5.09208
119 - 0 - 5.22027
120 - 0 - 5.29248
121 - 0 - 23.90238
122 - 0 - 24.0156
123 - 0 - 35.62454
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58010  
2 C -0.18285  
3 N -0.85524  
4 H 0.35206  
5 H 0.34541  
6 H 0.17787  
7 H 0.15258  
8 H 0.19911  
9 H 0.20280  
10 H 0.18837  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999374398 - -10.016152855
2 C1 Val(2S) 1.092394338 - -0.250028641
3 C1 Ryd(3S) 0.001669554 - 0.606564847
4 C1 Ryd(4S) 0.000376527 - 0.819895785
5 C1 Ryd(5S) 0.000000531 - 23.342138127
6 C1 Val(2p) 1.105964953 - -0.085683720
7 C1 Ryd(4p) 0.002370129 - 0.534489742
8 C1 Ryd(3p) 0.000293072 - 0.358640758
9 C1 Ryd(5p) 0.000081778 - 3.069333468
10 C1 Val(2p) 1.163951526 - -0.083618199
11 C1 Ryd(4p) 0.001412606 - 0.523127663
12 C1 Ryd(3p) 0.000152483 - 0.359857919
13 C1 Ryd(5p) 0.000050485 - 3.082285175
14 C1 Val(2p) 1.206336309 - -0.086049444
15 C1 Ryd(4p) 0.000821742 - 0.505457205
16 C1 Ryd(3p) 0.000103157 - 0.342805247
17 C1 Ryd(5p) 0.000010840 - 3.064306190
18 C1 Ryd(3d) 0.001277477 - 2.037352315
19 C1 Ryd(4d) 0.000050733 - 2.939612262
20 C1 Ryd(3d) 0.000111704 - 1.684992372
21 C1 Ryd(4d) 0.000067795 - 2.579085377
22 C1 Ryd(3d) 0.001615528 - 1.963988991
23 C1 Ryd(4d) 0.000008876 - 2.890470676
24 C1 Ryd(3d) 0.000326296 - 1.788719322
25 C1 Ryd(4d) 0.000071406 - 2.692870547
26 C1 Ryd(3d) 0.001188959 - 1.911681500
27 C1 Ryd(4d) 0.000016345 - 2.840221655
28 C2 Cor(1S) 1.999381317 - -10.060713693
29 C2 Val(2S) 1.012914976 - -0.234632546
30 C2 Ryd(3S) 0.004389717 - 0.758917283
31 C2 Ryd(4S) 0.000406893 - 0.933799678
32 C2 Ryd(5S) 0.000001508 - 23.001001325
33 C2 Val(2p) 0.929977109 - -0.075085444
34 C2 Ryd(3p) 0.002334579 - 0.575009276
35 C2 Ryd(4p) 0.000369626 - 0.980586685
36 C2 Ryd(5p) 0.000205791 - 2.405313598
37 C2 Val(2p) 1.050369353 - -0.082782067
38 C2 Ryd(3p) 0.001202209 - 0.531526059
39 C2 Ryd(4p) 0.000136148 - 0.899163033
40 C2 Ryd(5p) 0.000159618 - 2.446291963
41 C2 Val(2p) 1.172788135 - -0.080904558
42 C2 Ryd(3p) 0.002451961 - 0.619395825
43 C2 Ryd(4p) 0.000081763 - 0.810509810
44 C2 Ryd(5p) 0.000106976 - 2.535116460
45 C2 Ryd(3d) 0.001323510 - 2.156833470
46 C2 Ryd(4d) 0.000093843 - 2.965689468
47 C2 Ryd(3d) 0.000378903 - 1.887965954
48 C2 Ryd(4d) 0.000065606 - 2.429118330
49 C2 Ryd(3d) 0.001600289 - 2.119064890
50 C2 Ryd(4d) 0.000044099 - 2.818402095
51 C2 Ryd(3d) 0.000436166 - 2.014590997
52 C2 Ryd(4d) 0.000171915 - 2.674709120
53 C2 Ryd(3d) 0.001376533 - 2.082378135
54 C2 Ryd(4d) 0.000086029 - 2.790632588
55 N3 Cor(1S) 1.999530134 - -14.123361293
56 N3 Val(2S) 1.419579191 - -0.568864792
57 N3 Ryd(3S) 0.001122293 - 0.653100195
58 N3 Ryd(4S) 0.000242548 - 1.655993312
59 N3 Ryd(5S) 0.000000137 - 34.844365045
60 N3 Val(2p) 1.280880757 - -0.178392111
61 N3 Ryd(3p) 0.003237742 - 0.547129577
62 N3 Ryd(4p) 0.000383665 - 0.594638334
63 N3 Ryd(5p) 0.000035914 - 4.383379818
64 N3 Val(2p) 1.419799038 - -0.187482934
65 N3 Ryd(3p) 0.003644917 - 0.527844769
66 N3 Ryd(4p) 0.000272495 - 0.580582921
67 N3 Ryd(5p) 0.000036302 - 4.284235018
68 N3 Val(2p) 1.705831197 - -0.207811237
69 N3 Ryd(3p) 0.006594192 - 0.461283698
70 N3 Ryd(4p) 0.000235515 - 0.584433442
71 N3 Ryd(5p) 0.000025477 - 4.076508177
72 N3 Ryd(3d) 0.003101315 - 1.683725065
73 N3 Ryd(4d) 0.000046467 - 5.102309219
74 N3 Ryd(3d) 0.001551109 - 1.248899284
75 N3 Ryd(4d) 0.000062647 - 4.841963157
76 N3 Ryd(3d) 0.003809261 - 1.474593323
77 N3 Ryd(4d) 0.000067852 - 4.971618046
78 N3 Ryd(3d) 0.000320507 - 1.383485391
79 N3 Ryd(4d) 0.000109346 - 4.966649735
80 N3 Ryd(3d) 0.004678645 - 1.419994662
81 N3 Ryd(4d) 0.000039662 - 4.932393733
82 H4 Val(1S) 0.646372264 - 0.093917174
83 H4 Ryd(2S) 0.000497294 - 0.534256471
84 H4 Ryd(3S) 0.000199369 - 2.368389222
85 H4 Ryd(2p) 0.000263015 - 2.577566279
86 H4 Ryd(2p) 0.000207157 - 2.269605897
87 H4 Ryd(2p) 0.000401120 - 1.960225503
88 H5 Val(1S) 0.652414448 - 0.088803133
89 H5 Ryd(2S) 0.001037874 - 0.647685075
90 H5 Ryd(3S) 0.000234106 - 2.236389814
91 H5 Ryd(2p) 0.000183434 - 2.093236728
92 H5 Ryd(2p) 0.000282495 - 2.358025087
93 H5 Ryd(2p) 0.000442396 - 2.399868196
94 H6 Val(1S) 0.820017650 - 0.025676090
95 H6 Ryd(2S) 0.001456490 - 0.583243479
96 H6 Ryd(3S) 0.000107196 - 2.226320739
97 H6 Ryd(2p) 0.000109163 - 2.133975292
98 H6 Ryd(2p) 0.000228969 - 2.509468510
99 H6 Ryd(2p) 0.000206428 - 2.447633610
100 H7 Val(1S) 0.844568001 - 0.017561756
101 H7 Ryd(2S) 0.002148390 - 0.563414770
102 H7 Ryd(3S) 0.000108877 - 2.264102867
103 H7 Ryd(2p) 0.000139213 - 2.150493803
104 H7 Ryd(2p) 0.000190208 - 2.328494201
105 H7 Ryd(2p) 0.000265374 - 2.599953777
106 H8 Val(1S) 0.799739547 - 0.035914750
107 H8 Ryd(2S) 0.000585360 - 0.659849552
108 H8 Ryd(3S) 0.000094824 - 2.104870813
109 H8 Ryd(2p) 0.000218613 - 2.572023598
110 H8 Ryd(2p) 0.000145595 - 2.300742440
111 H8 Ryd(2p) 0.000110970 - 1.949528629
112 H9 Val(1S) 0.795165815 - 0.045221720
113 H9 Ryd(2S) 0.001436457 - 0.769003499
114 H9 Ryd(3S) 0.000110358 - 2.009550016
115 H9 Ryd(2p) 0.000117104 - 2.055550750
116 H9 Ryd(2p) 0.000148292 - 2.176643323
117 H9 Ryd(2p) 0.000225177 - 2.610917682
118 H10 Val(1S) 0.810005331 - 0.030408480
119 H10 Ryd(2S) 0.001011342 - 0.669308533
120 H10 Ryd(3S) 0.000101109 - 2.102379683
121 H10 Ryd(2p) 0.000125703 - 2.037378306
122 H10 Ryd(2p) 0.000195967 - 2.361270584
123 H10 Ryd(2p) 0.000189058 - 2.407743163

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.37%)p2.40(70.53%)d0.00(0.09%) 0.992085419 - -0.104872081
2 BD(1)C2(C1) 2s(29.47%)p2.39(70.45%)d0.00(0.08%) 1.009000321 - -0.113715542
3 BD(1)C1(H8) 1s(23.44%)p3.26(76.47%)d0.00(0.09%) 1.191480174 - -0.126902367
4 BD(1)H8(C1) 8s(99.97%)p0.00(0.03%) 0.799951777 - 0.037148467
5 BD(1)C1(H9) 1s(23.90%)p3.18(76.00%)d0.00(0.09%) 1.203365849 - -0.129337123
6 BD(1)H9(C1) 9s(99.97%)p0.00(0.03%) 0.795381914 - 0.047446939
7 BD(1)C1(H10) 1s(23.35%)p3.28(76.55%)d0.00(0.10%) 1.188311961 - -0.129629565
8 BD(1)H10(C1) 10s(99.97%)p0.00(0.03%) 0.810227470 - 0.032316475
9 BD(1)C2(N3) 2s(24.94%)p3.01(74.95%)d0.00(0.10%) 0.814161968 - -0.082253176
10 BD(1)N3(C2) 3s(32.13%)p2.10(67.64%)d0.01(0.23%) 1.191795771 - -0.280348365
11 BD(1)C2(H6) 2s(22.59%)p3.42(77.31%)d0.00(0.11%) 1.178245856 - -0.126428734
12 BD(1)H6(C2) 6s(99.97%)p0.00(0.03%) 0.820306223 - 0.028157106
13 BD(1)C2(H7) 2s(23.36%)p3.28(76.54%)d0.00(0.10%) 1.174574479 - -0.130435771
14 BD(1)H7(C2) 7s(99.97%)p0.00(0.03%) 0.844833710 - 0.021140945
15 BD(1)N3(H4) 3s(23.74%)p3.20(76.01%)d0.01(0.25%) 1.349132504 - -0.268945098
16 BD(1)H4(N3) 4s(99.97%)p0.00(0.03%) 0.646588491 - 0.096995542
17 BD(1)N3(H5) 3s(23.72%)p3.20(76.02%)d0.01(0.25%) 1.346766280 - -0.270528969
18 BD(1)H5(N3) 5s(99.96%)p0.00(0.04%) 0.652644696 - 0.092889705
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999372239 - -10.015990691
20 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999379018 - -10.060622457
21 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999528348 - -14.123366778
22 LP(1)N3 s(20.25%)p3.93(79.56%)d0.01(0.19%) 1.962743406 - -0.312967012
23 RY*(1)C1 s(19.43%)p4.03(78.27%)d0.12(2.29%) 0.003471520 - 0.718582974
24 RY*(2)C1 s(12.03%)p6.25(75.14%)d1.07(12.83%) 0.000919125 - 0.758447884
25 RY*(3)C1 s(50.57%)p0.75(38.17%)d0.22(11.25%) 0.000526741 - 1.263894440
26 RY*(4)C1 s(15.62%)p4.96(77.55%)d0.44(6.83%) 0.000243911 - 1.019031405
27 RY*(5)C1 s(3.45%)p7.29(25.12%)d20.73(71.43%) 0.000193118 - 1.660788966
28 RY*(6)C1 s(4.19%)p9.56(40.09%)d13.29(55.72%) 0.000103749 - 1.272923852
29 RY*(7)C1 s(99.82%)p0.00(0.10%)d0.00(0.08%) 0.000000048 - 23.295609314
30 RY*(8)C1 s(2.47%)p24.81(61.28%)d14.68(36.25%) 0.000002500 - 0.993633044
31 RY*(9)C1 s(1.02%)p87.97(89.43%)d9.39(9.55%) 0.000001398 - 2.399894703
32 RY*(10)C1 s(4.11%)p11.38(46.78%)d11.95(49.12%) 0.000004071 - 1.379408865
33 RY*(11)C1 s(7.25%)p12.74(92.33%)d0.06(0.42%) 0.000000848 - 0.519302795
34 RY*(12)C1 s(0.10%)p99.99(98.42%)d15.36(1.48%) 0.000000054 - 3.120513088
35 RY*(13)C1 s(14.79%)p5.20(76.92%)d0.56(8.29%) 0.000003031 - 0.849229343
36 RY*(14)C1 s(0.37%)p10.41(3.89%)d99.99(95.74%) 0.000006750 - 3.066845867
37 RY*(15)C1 s(15.28%)p1.57(24.03%)d3.97(60.68%) 0.000000011 - 1.461060112
38 RY*(16)C1 s(2.78%)p1.20(3.34%)d33.79(93.88%) 0.000000020 - 2.562844569
39 RY*(17)C1 s(43.05%)p1.24(53.35%)d0.08(3.61%) 0.000000992 - 1.722452829
40 RY*(18)C1 s(0.47%)p1.22(0.58%)d99.99(98.95%) 0.000000056 - 2.680782935
41 RY*(19)C1 s(0.22%)p20.76(4.56%)d99.99(95.22%) 0.000003162 - 1.789966361
42 RY*(20)C1 s(1.93%)p1.02(1.96%)d49.88(96.11%) 0.000000967 - 2.664328433
43 RY*(21)C1 s(0.57%)p9.57(5.46%)d99.99(93.97%) 0.000000386 - 1.836887477
44 RY*(22)C1 s(0.41%)p8.93(3.67%)d99.99(95.92%) 0.000001448 - 2.886666853
45 RY*(1)C2 s(4.90%)p17.49(85.79%)d1.90(9.30%) 0.002692611 - 0.835948614
46 RY*(2)C2 s(37.89%)p0.86(32.62%)d0.78(29.49%) 0.001925487 - 1.262483106
47 RY*(3)C2 s(6.59%)p9.09(59.93%)d5.08(33.47%) 0.000964254 - 1.210840666
48 RY*(4)C2 s(12.35%)p5.09(62.81%)d2.01(24.84%) 0.000823288 - 1.470902464
49 RY*(5)C2 s(14.50%)p3.31(47.99%)d2.59(37.51%) 0.000559489 - 1.731673638
50 RY*(6)C2 s(4.71%)p9.08(42.74%)d11.17(52.55%) 0.000309730 - 1.690451588
51 RY*(7)C2 s(67.38%)p0.33(21.91%)d0.16(10.71%) 0.000156952 - 0.953419117
52 RY*(8)C2 s(6.99%)p4.71(32.91%)d8.60(60.10%) 0.000057852 - 2.381766543
53 RY*(9)C2 s(10.02%)p8.75(87.61%)d0.24(2.38%) 0.000000158 - 1.763837205
54 RY*(10)C2 s(0.36%)p99.99(86.58%)d36.65(13.06%) 0.000000069 - 1.595576362
55 RY*(11)C2 s(0.28%)p99.99(97.03%)d9.44(2.69%) 0.000000021 - 0.888111876
56 RY*(12)C2 s(2.37%)p36.44(86.26%)d4.81(11.37%) 0.000000044 - 2.452940170
57 RY*(13)C2 s(99.81%)p0.00(0.14%)d0.00(0.04%) 0.000000000 - 23.051089679
58 RY*(14)C2 s(2.82%)p6.30(17.77%)d28.16(79.41%) 0.000000748 - 2.259782141
59 RY*(15)C2 s(3.96%)p23.98(95.04%)d0.25(0.99%) 0.000001835 - 0.904193165
60 RY*(16)C2 s(2.61%)p3.47(9.07%)d33.79(88.31%) 0.000000000 - 2.356011940
61 RY*(17)C2 s(0.82%)p18.77(15.44%)d99.99(83.74%) 0.000000018 - 1.945090801
62 RY*(18)C2 s(0.63%)p1.84(1.16%)d99.99(98.21%) 0.000000009 - 2.616912988
63 RY*(19)C2 s(6.77%)p0.98(6.62%)d12.79(86.61%) 0.000000189 - 1.973237034
64 RY*(20)C2 s(4.85%)p1.28(6.20%)d18.33(88.95%) 0.000000014 - 2.160939270
65 RY*(21)C2 s(6.78%)p0.46(3.09%)d13.29(90.13%) 0.000000000 - 2.102886265
66 RY*(22)C2 s(2.23%)p0.91(2.04%)d42.93(95.73%) 0.000000164 - 2.807258782
67 RY*(1)N3 s(14.28%)p5.79(82.66%)d0.21(3.06%) 0.003458068 - 0.697086605
68 RY*(2)N3 s(0.27%)p99.99(86.67%)d48.90(13.07%) 0.001049002 - 1.084644165
69 RY*(3)N3 s(64.97%)p0.28(18.18%)d0.26(16.85%) 0.000367457 - 1.324472551
70 RY*(4)N3 s(12.43%)p2.11(26.19%)d4.94(61.39%) 0.000124824 - 1.134936009
71 RY*(5)N3 s(1.02%)p48.19(49.22%)d48.72(49.76%) 0.000111681 - 1.443756831
72 RY*(6)N3 s(0.16%)p99.99(48.35%)d99.99(51.49%) 0.000104143 - 0.957985513
73 RY*(7)N3 s(10.04%)p3.38(33.91%)d5.58(56.05%) 0.000041322 - 1.253802081
74 RY*(8)N3 s(0.09%)p99.99(97.22%)d30.72(2.69%) 0.000001318 - 0.395028002
75 RY*(9)N3 s(15.68%)p5.14(80.63%)d0.24(3.69%) 0.000000011 - 3.624123400
76 RY*(10)N3 s(58.91%)p0.23(13.80%)d0.46(27.29%) 0.000001973 - 2.020211057
77 RY*(11)N3 s(0.02%)p99.99(98.87%)d64.38(1.12%) 0.000003540 - 0.489418612
78 RY*(12)N3 s(0.33%)p99.99(93.88%)d17.33(5.79%) 0.000000078 - 3.823873118
79 RY*(13)N3 s(4.03%)p5.85(23.61%)d17.94(72.36%) 0.000000039 - 1.271934526
80 RY*(14)N3 s(0.05%)p33.77(1.55%)d99.99(98.40%) 0.000000730 - 4.989626831
81 RY*(15)N3 s(5.74%)p16.16(92.70%)d0.27(1.56%) 0.000000887 - 3.991966414
82 RY*(16)N3 s(0.98%)p2.91(2.86%)d97.91(96.16%) 0.000000010 - 4.697255243
83 RY*(17)N3 s(8.03%)p2.20(17.68%)d9.26(74.29%) 0.000000032 - 1.397265046
84 RY*(18)N3 s(0.38%)p6.29(2.36%)d99.99(97.26%) 0.000000001 - 4.855533862
85 RY*(19)N3 s(99.94%)p0.00(0.03%)d0.00(0.03%) 0.000000005 - 34.877104887
86 RY*(20)N3 s(0.80%)p6.95(5.55%)d99.99(93.66%) 0.000000026 - 4.529533973
87 RY*(21)N3 s(1.97%)p12.46(24.54%)d37.32(73.49%) 0.000006832 - 1.403608519
88 RY*(22)N3 s(0.06%)p5.51(0.33%)d99.99(99.61%) 0.000000034 - 4.946202531
89 RY*(1)H4 s(83.16%)p0.20(16.84%) 0.000583617 - 0.956744853
90 RY*(2)H4 s(15.43%)p5.48(84.57%) 0.000475467 - 1.998941248
91 RY*(3)H4 s(51.38%)p0.95(48.62%) 0.000207882 - 2.069225265
92 RY*(4)H4 s(41.97%)p1.38(58.03%) 0.000075272 - 2.191589979
93 RY*(5)H4 s(8.09%)p11.35(91.91%) 0.000009492 - 2.490463658
94 RY*(1)H5 s(94.03%)p0.06(5.97%) 0.001103673 - 0.811934757
95 RY*(2)H5 s(23.40%)p3.27(76.60%) 0.000521493 - 2.025263996
96 RY*(3)H5 s(42.82%)p1.34(57.18%) 0.000193146 - 2.042619868
97 RY*(4)H5 s(31.39%)p2.19(68.61%) 0.000109047 - 2.266327277
98 RY*(5)H5 s(8.40%)p10.91(91.60%) 0.000022697 - 2.584972430
99 RY*(1)H6 s(98.43%)p0.02(1.57%) 0.001484581 - 0.623024556
100 RY*(2)H6 s(45.67%)p1.19(54.33%) 0.000166896 - 2.047262401
101 RY*(3)H6 s(12.92%)p6.74(87.08%) 0.000082970 - 2.188665986
102 RY*(4)H6 s(31.19%)p2.21(68.81%) 0.000060990 - 2.216007839
103 RY*(5)H6 s(11.82%)p7.46(88.18%) 0.000024236 - 2.823199834
104 RY*(1)H7 s(98.81%)p0.01(1.19%) 0.002202996 - 0.583499265
105 RY*(2)H7 s(43.87%)p1.28(56.13%) 0.000159789 - 2.110997719
106 RY*(3)H7 s(12.69%)p6.88(87.31%) 0.000127716 - 2.148426076
107 RY*(4)H7 s(27.48%)p2.64(72.52%) 0.000069412 - 2.269285823
108 RY*(5)H7 s(17.19%)p4.82(82.81%) 0.000026440 - 2.790671346
109 RY*(1)H8 s(95.11%)p0.05(4.89%) 0.000613841 - 0.803860207
110 RY*(2)H8 s(40.92%)p1.44(59.08%) 0.000136872 - 2.056694165
111 RY*(3)H8 s(1.58%)p62.14(98.42%) 0.000108259 - 1.944305398
112 RY*(4)H8 s(57.95%)p0.73(42.05%) 0.000065250 - 2.140540686
113 RY*(5)H8 s(4.46%)p21.42(95.54%) 0.000018909 - 2.640380860
114 RY*(1)H9 s(99.37%)p0.01(0.63%) 0.001448929 - 0.785769303
115 RY*(2)H9 s(54.10%)p0.85(45.90%) 0.000144642 - 2.000180318
116 RY*(3)H9 s(1.56%)p62.92(98.44%) 0.000107980 - 2.030384815
117 RY*(4)H9 s(36.86%)p1.71(63.14%) 0.000074045 - 2.209804007
118 RY*(5)H9 s(8.14%)p11.28(91.86%) 0.000045692 - 2.593301607
119 RY*(1)H10 s(97.92%)p0.02(2.08%) 0.001033227 - 0.728756463
120 RY*(2)H10 s(44.43%)p1.25(55.57%) 0.000150636 - 1.994043243
121 RY*(3)H10 s(0.11%)p99.99(99.89%) 0.000110443 - 1.965794203
122 RY*(4)H10 s(54.95%)p0.82(45.05%) 0.000062879 - 2.201714798
123 RY*(5)H10 s(2.61%)p37.29(97.39%) 0.000043854 - 2.685863569

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 997, 998 1.990991939 - -0.608678105
2 BD(1)C1-H8 999, 1000 1.986725229 - -0.494548492
3 BD(1)C1-H9 1001, 1002 1.989493639 - -0.491269207
4 BD(1)C1-H10 1003, 1004 1.989133517 - -0.494629390
5 BD(1)C2-N3 1005, 1006 1.994558945 - -0.711420652
6 BD(1)C2-H6 1007, 1008 1.979484315 - -0.489930453
7 BD(1)C2-H7 1009, 1010 1.987100424 - -0.491916390
8 BD(1)N3-H4 1011, 1012 1.990091088 - -0.609219701
9 BD(1)N3-H5 1013, 1014 1.990593328 - -0.609176234
10 CR(1)C1 1015 1.999372239 - -10.015990691
11 CR(1)C2 1016 1.999379018 - -10.060622457
12 CR(1)N3 1017 1.999528348 - -14.123366778
13 LP(1)N3 1018 1.962743406 - -0.312967012
14 RY*(1)C1 1019 0.003471520 - 0.718582974
15 RY*(2)C1 1020 0.000919125 - 0.758447884
16 RY*(3)C1 1021 0.000526741 - 1.263894440
17 RY*(4)C1 1022 0.000243911 - 1.019031405
18 RY*(5)C1 1023 0.000193118 - 1.660788966
19 RY*(6)C1 1024 0.000103749 - 1.272923852
20 RY*(7)C1 1025 0.000000048 - 23.295609314
21 RY*(8)C1 1026 0.000002500 - 0.993633044
22 RY*(9)C1 1027 0.000001398 - 2.399894703
23 RY*(10)C1 1028 0.000004071 - 1.379408865
24 RY*(11)C1 1029 0.000000848 - 0.519302795
25 RY*(12)C1 1030 0.000000054 - 3.120513088
26 RY*(13)C1 1031 0.000003031 - 0.849229343
27 RY*(14)C1 1032 0.000006750 - 3.066845867
28 RY*(15)C1 1033 0.000000011 - 1.461060112
29 RY*(16)C1 1034 0.000000020 - 2.562844569
30 RY*(17)C1 1035 0.000000992 - 1.722452829
31 RY*(18)C1 1036 0.000000056 - 2.680782935
32 RY*(19)C1 1037 0.000003162 - 1.789966361
33 RY*(20)C1 1038 0.000000967 - 2.664328433
34 RY*(21)C1 1039 0.000000386 - 1.836887477
35 RY*(22)C1 1040 0.000001448 - 2.886666853
36 RY*(1)C2 1041 0.002692611 - 0.835948614
37 RY*(2)C2 1042 0.001925487 - 1.262483106
38 RY*(3)C2 1043 0.000964254 - 1.210840666
39 RY*(4)C2 1044 0.000823288 - 1.470902464
40 RY*(5)C2 1045 0.000559489 - 1.731673638
41 RY*(6)C2 1046 0.000309730 - 1.690451588
42 RY*(7)C2 1047 0.000156952 - 0.953419117
43 RY*(8)C2 1048 0.000057852 - 2.381766543
44 RY*(9)C2 1049 0.000000158 - 1.763837205
45 RY*(10)C2 1050 0.000000069 - 1.595576362
46 RY*(11)C2 1051 0.000000021 - 0.888111876
47 RY*(12)C2 1052 0.000000044 - 2.452940170
48 RY*(13)C2 1053 0.000000000 - 23.051089679
49 RY*(14)C2 1054 0.000000748 - 2.259782141
50 RY*(15)C2 1055 0.000001835 - 0.904193165
51 RY*(16)C2 1056 0.000000000 - 2.356011940
52 RY*(17)C2 1057 0.000000018 - 1.945090801
53 RY*(18)C2 1058 0.000000009 - 2.616912988
54 RY*(19)C2 1059 0.000000189 - 1.973237034
55 RY*(20)C2 1060 0.000000014 - 2.160939270
56 RY*(21)C2 1061 0.000000000 - 2.102886265
57 RY*(22)C2 1062 0.000000164 - 2.807258782
58 RY*(1)N3 1063 0.003458068 - 0.697086605
59 RY*(2)N3 1064 0.001049002 - 1.084644165
60 RY*(3)N3 1065 0.000367457 - 1.324472551
61 RY*(4)N3 1066 0.000124824 - 1.134936009
62 RY*(5)N3 1067 0.000111681 - 1.443756831
63 RY*(6)N3 1068 0.000104143 - 0.957985513
64 RY*(7)N3 1069 0.000041322 - 1.253802081
65 RY*(8)N3 1070 0.000001318 - 0.395028002
66 RY*(9)N3 1071 0.000000011 - 3.624123400
67 RY*(10)N3 1072 0.000001973 - 2.020211057
68 RY*(11)N3 1073 0.000003540 - 0.489418612
69 RY*(12)N3 1074 0.000000078 - 3.823873118
70 RY*(13)N3 1075 0.000000039 - 1.271934526
71 RY*(14)N3 1076 0.000000730 - 4.989626831
72 RY*(15)N3 1077 0.000000887 - 3.991966414
73 RY*(16)N3 1078 0.000000010 - 4.697255243
74 RY*(17)N3 1079 0.000000032 - 1.397265046
75 RY*(18)N3 1080 0.000000001 - 4.855533862
76 RY*(19)N3 1081 0.000000005 - 34.877104887
77 RY*(20)N3 1082 0.000000026 - 4.529533973
78 RY*(21)N3 1083 0.000006832 - 1.403608519
79 RY*(22)N3 1084 0.000000034 - 4.946202531
80 RY*(1)H4 1085 0.000583617 - 0.956744853
81 RY*(2)H4 1086 0.000475467 - 1.998941248
82 RY*(3)H4 1087 0.000207882 - 2.069225265
83 RY*(4)H4 1088 0.000075272 - 2.191589979
84 RY*(5)H4 1089 0.000009492 - 2.490463658
85 RY*(1)H5 1090 0.001103673 - 0.811934757
86 RY*(2)H5 1091 0.000521493 - 2.025263996
87 RY*(3)H5 1092 0.000193146 - 2.042619868
88 RY*(4)H5 1093 0.000109047 - 2.266327277
89 RY*(5)H5 1094 0.000022697 - 2.584972430
90 RY*(1)H6 1095 0.001484581 - 0.623024556
91 RY*(2)H6 1096 0.000166896 - 2.047262401
92 RY*(3)H6 1097 0.000082970 - 2.188665986
93 RY*(4)H6 1098 0.000060990 - 2.216007839
94 RY*(5)H6 1099 0.000024236 - 2.823199834
95 RY*(1)H7 1100 0.002202996 - 0.583499265
96 RY*(2)H7 1101 0.000159789 - 2.110997719
97 RY*(3)H7 1102 0.000127716 - 2.148426076
98 RY*(4)H7 1103 0.000069412 - 2.269285823
99 RY*(5)H7 1104 0.000026440 - 2.790671346
100 RY*(1)H8 1105 0.000613841 - 0.803860207
101 RY*(2)H8 1106 0.000136872 - 2.056694165
102 RY*(3)H8 1107 0.000108259 - 1.944305398
103 RY*(4)H8 1108 0.000065250 - 2.140540686
104 RY*(5)H8 1109 0.000018909 - 2.640380860
105 RY*(1)H9 1110 0.001448929 - 0.785769303
106 RY*(2)H9 1111 0.000144642 - 2.000180318
107 RY*(3)H9 1112 0.000107980 - 2.030384815
108 RY*(4)H9 1113 0.000074045 - 2.209804007
109 RY*(5)H9 1114 0.000045692 - 2.593301607
110 RY*(1)H10 1115 0.001033227 - 0.728756463
111 RY*(2)H10 1116 0.000150636 - 1.994043243
112 RY*(3)H10 1117 0.000110443 - 1.965794203
113 RY*(4)H10 1118 0.000062879 - 2.201714798
114 RY*(5)H10 1119 0.000043854 - 2.685863569
115 BD*(1)C1-C2 0.010093800 - 0.390090481
116 BD*(1)C1-H8 0.004706722 - 0.404794592
117 BD*(1)C1-H9 0.009254124 - 0.409379023
118 BD*(1)C1-H10 0.009405913 - 0.397316300
119 BD*(1)C2-N3 0.011398793 - 0.348819111
120 BD*(1)C2-H6 0.019067764 - 0.391658825
121 BD*(1)C2-H7 0.032307765 - 0.382621564
122 BD*(1)N3-H4 0.005629907 - 0.437270146
123 BD*(1)N3-H5 0.008817647 - 0.431536970

Quote

EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX