WebMO Job Summary

93700: C5H11N enamine of ethylamine and acetone conformer 2, 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 C5H11N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -251.889042277 Hartree
Dipole Moment 1.5528 Debye
Server class (94460)
CPU time 25.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.6234868 0.25429214767
b 1.9299424 0.06437594904
c 1.5893143 0.05301381865

Partial Charges

Atom Symbol Charge
1 C -0.523926  
2 C 0.388976  
3 C -0.444748  
4 H 0.124569  
5 H 0.121643  
6 N -0.607937  
7 C -0.102405  
8 C -0.467076  
9 H 0.152859  
10 H 0.141420  
11 H 0.159996  
12 H 0.152714  
13 H 0.132194  
14 H 0.301885  
15 H 0.162906  
16 H 0.144832  
17 H 0.162097  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.33167
2 - 2 - -10.21146
3 - 2 - -10.21046
4 - 2 - -10.18194
5 - 2 - -10.1793
6 - 2 - -10.14537
7 - 2 - -0.91925
8 - 2 - -0.77523
9 - 2 - -0.72079
10 - 2 - -0.67807
11 - 2 - -0.61815
12 - 2 - -0.54636
13 - 2 - -0.47755
14 - 2 - -0.46695
15 - 2 - -0.45197
16 - 2 - -0.41498
17 - 2 - -0.40355
18 - 2 - -0.38933
19 - 2 - -0.37364
20 - 2 - -0.36579
21 - 2 - -0.35709
22 - 2 - -0.34083
23 - 2 - -0.28471
24 - 2 - -0.19047
25 - 0 - 0.05517
26 - 0 - 0.08693
27 - 0 - 0.11057
28 - 0 - 0.12747
29 - 0 - 0.14227
30 - 0 - 0.15213
31 - 0 - 0.16407
32 - 0 - 0.16514
33 - 0 - 0.17954
34 - 0 - 0.18953
35 - 0 - 0.20059
36 - 0 - 0.20689
37 - 0 - 0.23485
38 - 0 - 0.24888
39 - 0 - 0.27136
40 - 0 - 0.35112
41 - 0 - 0.38752
42 - 0 - 0.49797
43 - 0 - 0.52549
44 - 0 - 0.54296
45 - 0 - 0.55011
46 - 0 - 0.55257
47 - 0 - 0.58166
48 - 0 - 0.61825
49 - 0 - 0.6365
50 - 0 - 0.65207
51 - 0 - 0.66828
52 - 0 - 0.68252
53 - 0 - 0.70003
54 - 0 - 0.74088
55 - 0 - 0.78086
56 - 0 - 0.81852
57 - 0 - 0.85452
58 - 0 - 0.86472
59 - 0 - 0.87119
60 - 0 - 0.87823
61 - 0 - 0.88307
62 - 0 - 0.89629
63 - 0 - 0.91749
64 - 0 - 0.92647
65 - 0 - 0.94997
66 - 0 - 0.96026
67 - 0 - 0.97146
68 - 0 - 1.00271
69 - 0 - 1.05275
70 - 0 - 1.12157
71 - 0 - 1.14287
72 - 0 - 1.18816
73 - 0 - 1.24116
74 - 0 - 1.36623
75 - 0 - 1.39052
76 - 0 - 1.41688
77 - 0 - 1.48051
78 - 0 - 1.56574
79 - 0 - 1.63087
80 - 0 - 1.70015
81 - 0 - 1.73015
82 - 0 - 1.84225
83 - 0 - 1.86259
84 - 0 - 1.895
85 - 0 - 1.9255
86 - 0 - 1.95866
87 - 0 - 1.99266
88 - 0 - 2.01541
89 - 0 - 2.03094
90 - 0 - 2.08371
91 - 0 - 2.13914
92 - 0 - 2.20337
93 - 0 - 2.22723
94 - 0 - 2.26438
95 - 0 - 2.30839
96 - 0 - 2.31332
97 - 0 - 2.33699
98 - 0 - 2.36778
99 - 0 - 2.47921
100 - 0 - 2.52897
101 - 0 - 2.5479
102 - 0 - 2.62103
103 - 0 - 2.64802
104 - 0 - 2.70572
105 - 0 - 2.97431
106 - 0 - 3.07457
107 - 0 - 3.98227
108 - 0 - 4.13144
109 - 0 - 4.18144
110 - 0 - 4.2294
111 - 0 - 4.40303
112 - 0 - 4.51426
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69838  
2 C 0.17720  
3 C -0.55480  
4 H 0.21350  
5 H 0.21845  
6 N -0.65292  
7 C -0.25801  
8 C -0.68560  
9 H 0.23931  
10 H 0.22201  
11 H 0.23478  
12 H 0.23035  
13 H 0.20965  
14 H 0.39029  
15 H 0.24059  
16 H 0.22895  
17 H 0.24463  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999368536 - -10.047222958
2 C1 Val(2S) 1.102110276 - -0.252094250
3 C1 Ryd(3S) 0.000227395 - 1.286128667
4 C1 Ryd(4S) 0.000013205 - 4.234327407
5 C1 Val(2p) 1.178885510 - -0.077574207
6 C1 Ryd(3p) 0.002016178 - 0.618612547
7 C1 Val(2p) 1.170331057 - -0.075987511
8 C1 Ryd(3p) 0.001518090 - 0.591649483
9 C1 Val(2p) 1.240426686 - -0.082012428
10 C1 Ryd(3p) 0.000172857 - 0.638738679
11 C1 Ryd(3d) 0.000746179 - 2.221931102
12 C1 Ryd(3d) 0.000175319 - 1.779451194
13 C1 Ryd(3d) 0.001228237 - 2.190113694
14 C1 Ryd(3d) 0.000537992 - 2.097819798
15 C1 Ryd(3d) 0.000617546 - 2.129503650
16 C2 Cor(1S) 1.999044063 - -10.067872965
17 C2 Val(2S) 0.851521954 - -0.123907272
18 C2 Ryd(3S) 0.000927306 - 0.968792875
19 C2 Ryd(4S) 0.000089436 - 4.139034439
20 C2 Val(2p) 0.890778086 - 0.000459412
21 C2 Ryd(3p) 0.004248807 - 0.960739913
22 C2 Val(2p) 1.084120384 - -0.034323942
23 C2 Ryd(3p) 0.005670623 - 0.867949095
24 C2 Val(2p) 0.979089582 - -0.080369057
25 C2 Ryd(3p) 0.002381605 - 0.676879020
26 C2 Ryd(3d) 0.001053821 - 2.468569647
27 C2 Ryd(3d) 0.001101766 - 1.958735961
28 C2 Ryd(3d) 0.001334461 - 1.972653641
29 C2 Ryd(3d) 0.001018222 - 2.422795341
30 C2 Ryd(3d) 0.000423190 - 2.298975292
31 C3 Cor(1S) 1.999042338 - -10.005983801
32 C3 Val(2S) 1.034563146 - -0.173267761
33 C3 Ryd(3S) 0.000414263 - 1.322504347
34 C3 Ryd(4S) 0.000017477 - 3.811049379
35 C3 Val(2p) 1.211344517 - -0.021858508
36 C3 Ryd(3p) 0.002173108 - 1.010685216
37 C3 Val(2p) 1.126189689 - -0.014310908
38 C3 Ryd(3p) 0.002816442 - 0.621520728
39 C3 Val(2p) 1.173041293 - -0.087862300
40 C3 Ryd(3p) 0.002567433 - 0.613969968
41 C3 Ryd(3d) 0.000764659 - 2.336018066
42 C3 Ryd(3d) 0.000044988 - 1.737676183
43 C3 Ryd(3d) 0.000618861 - 1.954969510
44 C3 Ryd(3d) 0.000634558 - 2.343555955
45 C3 Ryd(3d) 0.000570491 - 2.194758599
46 H4 Val(1S) 0.785859446 - 0.106596451
47 H4 Ryd(2S) 0.000637383 - 0.678625234
48 H5 Val(1S) 0.780984949 - 0.109059904
49 H5 Ryd(2S) 0.000569420 - 0.638981525
50 N6 Cor(1S) 1.999396483 - -14.163598386
51 N6 Val(2S) 1.277245852 - -0.504076578
52 N6 Ryd(3S) 0.000743102 - 1.567171546
53 N6 Ryd(4S) 0.000018302 - 3.838165241
54 N6 Val(2p) 1.260929692 - -0.189433376
55 N6 Ryd(3p) 0.001439419 - 1.076228418
56 N6 Val(2p) 1.372196644 - -0.195103713
57 N6 Ryd(3p) 0.002321384 - 1.110032224
58 N6 Val(2p) 1.730445849 - -0.217784393
59 N6 Ryd(3p) 0.004446722 - 0.909952575
60 N6 Ryd(3d) 0.000551423 - 2.438190011
61 N6 Ryd(3d) 0.000695467 - 1.974500607
62 N6 Ryd(3d) 0.001062168 - 2.111491136
63 N6 Ryd(3d) 0.000593536 - 2.340528448
64 N6 Ryd(3d) 0.000829318 - 2.198080100
65 C7 Cor(1S) 1.999375209 - -10.084045829
66 C7 Val(2S) 1.016401917 - -0.227459998
67 C7 Ryd(3S) 0.001846599 - 1.295716086
68 C7 Ryd(4S) 0.000028668 - 4.270123813
69 C7 Val(2p) 0.918588459 - -0.054539233
70 C7 Ryd(3p) 0.002533089 - 0.708105809
71 C7 Val(2p) 1.075631271 - -0.070722156
72 C7 Ryd(3p) 0.001746319 - 0.611481062
73 C7 Val(2p) 1.234263370 - -0.080692299
74 C7 Ryd(3p) 0.002445608 - 0.752318865
75 C7 Ryd(3d) 0.001157368 - 2.289251406
76 C7 Ryd(3d) 0.000694337 - 1.880611038
77 C7 Ryd(3d) 0.001714015 - 2.197003753
78 C7 Ryd(3d) 0.000747118 - 2.051654776
79 C7 Ryd(3d) 0.000838019 - 2.145314616
80 C8 Cor(1S) 1.999460565 - -10.053286272
81 C8 Val(2S) 1.106461427 - -0.262062256
82 C8 Ryd(3S) 0.000382825 - 1.248799368
83 C8 Ryd(4S) 0.000012273 - 4.229644777
84 C8 Val(2p) 1.128180229 - -0.078133658
85 C8 Ryd(3p) 0.001646924 - 0.593514177
86 C8 Val(2p) 1.200728790 - -0.081795542
87 C8 Ryd(3p) 0.001398079 - 0.626190713
88 C8 Val(2p) 1.243097594 - -0.083423627
89 C8 Ryd(3p) 0.000991030 - 0.635038524
90 C8 Ryd(3d) 0.000864795 - 2.220148349
91 C8 Ryd(3d) 0.000168255 - 1.820794712
92 C8 Ryd(3d) 0.001153726 - 2.168744325
93 C8 Ryd(3d) 0.000364120 - 1.925030877
94 C8 Ryd(3d) 0.000691939 - 2.109277425
95 H9 Val(1S) 0.760021794 - 0.086465705
96 H9 Ryd(2S) 0.000669469 - 0.641107187
97 H10 Val(1S) 0.776823323 - 0.074337764
98 H10 Ryd(2S) 0.001161717 - 0.654831723
99 H11 Val(1S) 0.763728882 - 0.089209769
100 H11 Ryd(2S) 0.001490086 - 0.648377301
101 H12 Val(1S) 0.767638749 - 0.089920205
102 H12 Ryd(2S) 0.002015256 - 0.672895915
103 H13 Val(1S) 0.787322430 - 0.080118680
104 H13 Ryd(2S) 0.003030751 - 0.663818678
105 H14 Val(1S) 0.607177628 - 0.130412744
106 H14 Ryd(2S) 0.002528511 - 0.659117275
107 H15 Val(1S) 0.757808764 - 0.087742344
108 H15 Ryd(2S) 0.001602947 - 0.655075036
109 H16 Val(1S) 0.769619992 - 0.074148349
110 H16 Ryd(2S) 0.001427025 - 0.663013192
111 H17 Val(1S) 0.754708369 - 0.095944029
112 H17 Ryd(2S) 0.000662183 - 0.657959891

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.48%)p2.51(71.47%)d0.00(0.05%) 0.998760328 - -0.089582981
2 BD(1)C2(C1) 2s(31.48%)p2.18(68.48%)d0.00(0.04%) 1.000016295 - -0.087975571
3 BD(1)C1(H15) 1s(23.73%)p3.21(76.21%)d0.00(0.06%) 1.235149221 - -0.127522121
4 BD(1)H15(C1) 15s(100.00%) 0.757804550 - 0.089111735
5 BD(1)C1(H16) 1s(23.24%)p3.30(76.69%)d0.00(0.06%) 1.223597855 - -0.128486162
6 BD(1)H16(C1) 16s(100.00%) 0.769616713 - 0.075337866
7 BD(1)C1(H17) 1s(24.53%)p3.07(75.41%)d0.00(0.06%) 1.237865084 - -0.125804552
8 BD(1)H17(C1) 17s(100.00%) 0.754708367 - 0.095969230
9 BD(1)C2(C3) 2s(39.42%)p1.54(60.55%)d0.00(0.03%) 1.032644035 - -0.045213689
10 BD(1)C3(C2) 3s(37.16%)p1.69(62.79%)d0.00(0.04%) 0.975869655 - 0.002505126
11 BD(2)C2(C3) 2s(1.17%)p84.58(98.75%)d0.07(0.08%) 0.982131711 - -0.079975251
12 BD(2)C3(C2) 3s(1.14%)p86.96(98.80%)d0.05(0.06%) 1.164071733 - -0.086442335
13 BD(1)C2(N6) 2s(27.91%)p2.58(71.98%)d0.00(0.11%) 0.793921078 - -0.012457597
14 BD(1)N6(C2) 6s(35.50%)p1.82(64.46%)d0.00(0.04%) 1.222942009 - -0.274576888
15 BD(1)C3(H4) 3s(30.92%)p2.23(69.02%)d0.00(0.06%) 1.204998565 - -0.097443881
16 BD(1)H4(C3) 4s(100.00%) 0.785858745 - 0.107128557
17 BD(1)C3(H5) 3s(30.75%)p2.25(69.19%)d0.00(0.06%) 1.206805255 - -0.094451542
18 BD(1)H5(C3) 5s(100.00%) 0.780984465 - 0.109502672
19 BD(1)N6(C7) 6s(31.97%)p2.13(68.00%)d0.00(0.04%) 1.221859870 - -0.281388294
20 BD(1)C7(N6) 7s(23.40%)p3.27(76.47%)d0.01(0.13%) 0.785499828 - -0.046643606
21 BD(1)N6(H14) 6s(23.65%)p3.23(76.29%)d0.00(0.06%) 1.391986242 - -0.288863450
22 BD(1)H14(N6) 14s(100.00%) 0.607150614 - 0.134725173
23 BD(1)C7(C8) 7s(27.99%)p2.57(71.96%)d0.00(0.04%) 1.003167716 - -0.101631839
24 BD(1)C8(C7) 8s(28.08%)p2.56(71.88%)d0.00(0.04%) 0.993010328 - -0.100456210
25 BD(1)C7(H12) 7s(24.13%)p3.14(75.80%)d0.00(0.07%) 1.231916700 - -0.127598864
26 BD(1)H12(C7) 12s(100.00%) 0.767622744 - 0.092596348
27 BD(1)C7(H13) 7s(24.61%)p3.06(75.32%)d0.00(0.07%) 1.229760128 - -0.131028242
28 BD(1)H13(C7) 13s(100.00%) 0.787274829 - 0.084551520
29 BD(1)C8(H9) 8s(24.08%)p3.15(75.85%)d0.00(0.06%) 1.231863737 - -0.128528556
30 BD(1)H9(C8) 9s(100.00%) 0.760021788 - 0.086412787
31 BD(1)C8(H10) 8s(23.67%)p3.22(76.27%)d0.00(0.06%) 1.222026582 - -0.130294377
32 BD(1)H10(C8) 10s(100.00%) 0.776821772 - 0.075154037
33 BD(1)C8(H11) 8s(24.17%)p3.13(75.77%)d0.00(0.06%) 1.235328198 - -0.129306735
34 BD(1)H11(C8) 11s(100.00%) 0.763726298 - 0.090281624
35 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999368935 - -10.047055129
36 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999044673 - -10.068299481
37 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999051200 - -10.006449895
38 CR(1)N6 s(100.00%)p0.00(0.00%) 1.999396222 - -14.163710398
39 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999373037 - -10.083981060
40 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999460482 - -10.053034202
41 LP(1)N6 s(8.83%)p10.32(91.13%)d0.00(0.04%) 1.808180515 - -0.254606725
42 RY*(1)C1 s(0.11%)p99.99(92.71%)d63.08(7.17%) 0.002528314 - 0.796421624
43 RY*(2)C1 s(1.27%)p19.76(25.05%)d58.12(73.69%) 0.000503158 - 1.719124848
44 RY*(3)C1 s(20.83%)p3.58(74.59%)d0.22(4.58%) 0.000426726 - 0.751212670
45 RY*(4)C1 s(7.76%)p6.60(51.24%)d5.28(41.00%) 0.000103127 - 1.262919721
46 RY*(5)C1 s(57.25%)p0.32(18.50%)d0.42(24.25%) 0.000033919 - 1.767693563
47 RY*(6)C1 s(5.18%)p0.87(4.50%)d17.42(90.31%) 0.000015955 - 2.247931962
48 RY*(7)C1 s(8.92%)p2.15(19.19%)d8.06(71.89%) 0.000009894 - 1.655539246
49 RY*(8)C1 s(92.07%)p0.05(4.44%)d0.04(3.50%) 0.000002053 - 3.542252938
50 RY*(9)C1 s(0.90%)p10.45(9.45%)d99.20(89.65%) 0.000009143 - 1.951788495
51 RY*(10)C1 s(5.72%)p0.10(0.55%)d16.40(93.74%) 0.000001348 - 2.076950744
52 RY*(1)C2 s(2.86%)p31.88(91.17%)d2.09(5.97%) 0.005827634 - 1.064783807
53 RY*(2)C2 s(0.12%)p99.99(90.85%)d78.08(9.03%) 0.003842967 - 1.015033668
54 RY*(3)C2 s(0.69%)p74.16(51.36%)d69.24(47.95%) 0.003040159 - 1.311221437
55 RY*(4)C2 s(14.57%)p2.07(30.10%)d3.80(55.33%) 0.001232323 - 1.528232057
56 RY*(5)C2 s(26.02%)p0.33(8.52%)d2.52(65.46%) 0.000537330 - 1.781256313
57 RY*(6)C2 s(44.38%)p0.01(0.27%)d1.25(55.34%) 0.000298506 - 1.778190654
58 RY*(7)C2 s(37.91%)p0.22(8.17%)d1.42(53.92%) 0.000133168 - 2.632309962
59 RY*(8)C2 s(13.02%)p0.75(9.71%)d5.94(77.28%) 0.000084510 - 2.147498416
60 RY*(9)C2 s(54.92%)p0.18(9.82%)d0.64(35.26%) 0.000040338 - 3.108106919
61 RY*(10)C2 s(5.54%)p0.05(0.27%)d17.00(94.19%) 0.000008580 - 2.356399755
62 RY*(1)C3 s(0.93%)p97.91(90.98%)d8.71(8.09%) 0.002218563 - 1.196313926
63 RY*(2)C3 s(0.08%)p99.99(96.64%)d40.00(3.28%) 0.001007929 - 0.651886683
64 RY*(3)C3 s(17.85%)p4.58(81.69%)d0.03(0.46%) 0.000689898 - 0.734164964
65 RY*(4)C3 s(38.27%)p0.19(7.27%)d1.42(54.46%) 0.000046356 - 1.745754241
66 RY*(5)C3 s(54.02%)p0.27(14.45%)d0.58(31.53%) 0.000009234 - 1.596313598
67 RY*(6)C3 s(84.34%)p0.02(1.63%)d0.17(14.03%) 0.000007941 - 3.839081644
68 RY*(7)C3 s(0.02%)p44.02(0.83%)d99.99(99.15%) 0.000010301 - 1.729927156
69 RY*(8)C3 s(0.00%)p1.00(2.21%)d44.22(97.79%) 0.000002167 - 1.932313035
70 RY*(9)C3 s(2.62%)p1.54(4.03%)d35.68(93.35%) 0.000006552 - 2.255847392
71 RY*(10)C3 s(1.89%)p0.24(0.46%)d51.66(97.65%) 0.000007914 - 2.244104561
72 RY*(1)H4 s(100.00%) 0.000638084 - 0.678093128
73 RY*(1)H5 s(100.00%) 0.000569903 - 0.638538757
74 RY*(1)N6 s(7.24%)p12.15(88.01%)d0.66(4.74%) 0.004482040 - 0.873299990
75 RY*(2)N6 s(7.42%)p10.25(76.06%)d2.23(16.52%) 0.002079427 - 1.448202632
76 RY*(3)N6 s(5.42%)p15.02(81.39%)d2.43(13.19%) 0.001269191 - 1.337873576
77 RY*(4)N6 s(0.20%)p1.18(0.24%)d99.99(99.56%) 0.000345316 - 1.957702208
78 RY*(5)N6 s(76.18%)p0.20(14.89%)d0.12(8.93%) 0.000231999 - 1.684190374
79 RY*(6)N6 s(1.70%)p12.13(20.57%)d45.83(77.73%) 0.000075264 - 2.089093991
80 RY*(7)N6 s(11.57%)p0.99(11.50%)d6.65(76.94%) 0.000033311 - 2.308528515
81 RY*(8)N6 s(0.03%)p99.99(5.02%)d99.99(94.95%) 0.000007816 - 2.033134753
82 RY*(9)N6 s(89.46%)p0.02(2.01%)d0.10(8.53%) 0.000011082 - 3.616780212
83 RY*(10)N6 s(0.83%)p0.53(0.44%)d99.99(98.72%) 0.000015056 - 2.208683366
84 RY*(1)C7 s(9.55%)p8.67(82.82%)d0.80(7.63%) 0.003053680 - 0.925977472
85 RY*(2)C7 s(2.77%)p26.22(72.54%)d8.92(24.69%) 0.002518457 - 1.209767996
86 RY*(3)C7 s(2.45%)p22.83(55.86%)d17.04(41.69%) 0.001141026 - 1.208877238
87 RY*(4)C7 s(5.15%)p6.82(35.09%)d11.61(59.76%) 0.000860821 - 1.467442592
88 RY*(5)C7 s(24.71%)p0.84(20.79%)d2.21(54.51%) 0.000386595 - 1.579723030
89 RY*(6)C7 s(30.69%)p0.09(2.85%)d2.17(66.46%) 0.000166626 - 1.945223151
90 RY*(7)C7 s(2.95%)p7.08(20.86%)d25.85(76.20%) 0.000072131 - 1.741183536
91 RY*(8)C7 s(24.76%)p0.31(7.74%)d2.73(67.50%) 0.000081899 - 1.885676235
92 RY*(9)C7 s(94.89%)p0.02(1.61%)d0.04(3.50%) 0.000008220 - 4.123680146
93 RY*(10)C7 s(1.97%)p0.15(0.29%)d49.73(97.75%) 0.000004505 - 2.087453923
94 RY*(1)C8 s(3.11%)p28.80(89.64%)d2.33(7.25%) 0.002154748 - 0.820675499
95 RY*(2)C8 s(0.10%)p99.99(75.88%)d99.99(24.02%) 0.001241395 - 1.009005910
96 RY*(3)C8 s(15.08%)p5.52(83.33%)d0.11(1.59%) 0.000307893 - 0.678977699
97 RY*(4)C8 s(73.41%)p0.20(14.93%)d0.16(11.67%) 0.000124962 - 1.419438607
98 RY*(5)C8 s(1.33%)p9.52(12.65%)d64.73(86.02%) 0.000060609 - 1.937073933
99 RY*(6)C8 s(2.07%)p3.26(6.75%)d44.05(91.18%) 0.000004497 - 2.010883259
100 RY*(7)C8 s(1.14%)p8.63(9.87%)d77.82(88.98%) 0.000004290 - 1.740400505
101 RY*(8)C8 s(6.36%)p0.65(4.14%)d14.07(89.50%) 0.000011675 - 1.888473216
102 RY*(9)C8 s(97.07%)p0.02(2.24%)d0.01(0.68%) 0.000000543 - 3.987011969
103 RY*(10)C8 s(0.32%)p2.55(0.81%)d99.99(98.87%) 0.000002631 - 2.068161375
104 RY*(1)H9 s(100.00%) 0.000669475 - 0.641160105
105 RY*(1)H10 s(100.00%) 0.001163268 - 0.654015450
106 RY*(1)H11 s(100.00%) 0.001492670 - 0.647305446
107 RY*(1)H12 s(100.00%) 0.002031260 - 0.670219772
108 RY*(1)H13 s(100.00%) 0.003078351 - 0.659385838
109 RY*(1)H14 s(100.00%) 0.002555525 - 0.654804846
110 RY*(1)H15 s(100.00%) 0.001607160 - 0.653705645
111 RY*(1)H16 s(100.00%) 0.001430303 - 0.661823674
112 RY*(1)H17 s(100.00%) 0.000662184 - 0.657934690

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.980464077 - -0.607267975
2 BD(1)C1-H15 3, 4 1.982659336 - -0.490712779
3 BD(1)C1-H16 5, 6 1.982758865 - -0.493214942
4 BD(1)C1-H17 7, 8 1.988912512 - -0.493712082
5 BD(1)C2-C3 9, 10 1.985126528 - -0.694646039
6 BD(2)C2-C3 11, 12 1.969285131 - -0.256560291
7 BD(1)C2-N6 13, 14 1.987119283 - -0.762614524
8 BD(1)C3-H4 15, 16 1.983778372 - -0.491934426
9 BD(1)C3-H5 17, 18 1.982364424 - -0.487815042
10 BD(1)N6-C7 19, 20 1.988171377 - -0.707673902
11 BD(1)N6-H14 21, 22 1.980241210 - -0.611282689
12 BD(1)C7-C8 23, 24 1.990148373 - -0.598488182
13 BD(1)C7-H12 25, 26 1.979402430 - -0.491644595
14 BD(1)C7-H13 27, 28 1.986019301 - -0.491649006
15 BD(1)C8-H9 29, 30 1.987933833 - -0.496451795
16 BD(1)C8-H10 31, 32 1.990422328 - -0.497419042
17 BD(1)C8-H11 33, 34 1.990778188 - -0.494405623
18 CR(1)C1 35 1.999368935 - -10.047055129
19 CR(1)C2 36 1.999044673 - -10.068299481
20 CR(1)C3 37 1.999051200 - -10.006449895
21 CR(1)N6 38 1.999396222 - -14.163710398
22 CR(1)C7 39 1.999373037 - -10.083981060
23 CR(1)C8 40 1.999460482 - -10.053034202
24 LP(1)N6 41 1.808180515 - -0.254606725
25 RY*(1)C1 42 0.002528314 - 0.796421624
26 RY*(2)C1 43 0.000503158 - 1.719124848
27 RY*(3)C1 44 0.000426726 - 0.751212670
28 RY*(4)C1 45 0.000103127 - 1.262919721
29 RY*(5)C1 46 0.000033919 - 1.767693563
30 RY*(6)C1 47 0.000015955 - 2.247931962
31 RY*(7)C1 48 0.000009894 - 1.655539246
32 RY*(8)C1 49 0.000002053 - 3.542252938
33 RY*(9)C1 50 0.000009143 - 1.951788495
34 RY*(10)C1 51 0.000001348 - 2.076950744
35 RY*(1)C2 52 0.005827634 - 1.064783807
36 RY*(2)C2 53 0.003842967 - 1.015033668
37 RY*(3)C2 54 0.003040159 - 1.311221437
38 RY*(4)C2 55 0.001232323 - 1.528232057
39 RY*(5)C2 56 0.000537330 - 1.781256313
40 RY*(6)C2 57 0.000298506 - 1.778190654
41 RY*(7)C2 58 0.000133168 - 2.632309962
42 RY*(8)C2 59 0.000084510 - 2.147498416
43 RY*(9)C2 60 0.000040338 - 3.108106919
44 RY*(10)C2 61 0.000008580 - 2.356399755
45 RY*(1)C3 62 0.002218563 - 1.196313926
46 RY*(2)C3 63 0.001007929 - 0.651886683
47 RY*(3)C3 64 0.000689898 - 0.734164964
48 RY*(4)C3 65 0.000046356 - 1.745754241
49 RY*(5)C3 66 0.000009234 - 1.596313598
50 RY*(6)C3 67 0.000007941 - 3.839081644
51 RY*(7)C3 68 0.000010301 - 1.729927156
52 RY*(8)C3 69 0.000002167 - 1.932313035
53 RY*(9)C3 70 0.000006552 - 2.255847392
54 RY*(10)C3 71 0.000007914 - 2.244104561
55 RY*(1)H4 72 0.000638084 - 0.678093128
56 RY*(1)H5 73 0.000569903 - 0.638538757
57 RY*(1)N6 74 0.004482040 - 0.873299990
58 RY*(2)N6 75 0.002079427 - 1.448202632
59 RY*(3)N6 76 0.001269191 - 1.337873576
60 RY*(4)N6 77 0.000345316 - 1.957702208
61 RY*(5)N6 78 0.000231999 - 1.684190374
62 RY*(6)N6 79 0.000075264 - 2.089093991
63 RY*(7)N6 80 0.000033311 - 2.308528515
64 RY*(8)N6 81 0.000007816 - 2.033134753
65 RY*(9)N6 82 0.000011082 - 3.616780212
66 RY*(10)N6 83 0.000015056 - 2.208683366
67 RY*(1)C7 84 0.003053680 - 0.925977472
68 RY*(2)C7 85 0.002518457 - 1.209767996
69 RY*(3)C7 86 0.001141026 - 1.208877238
70 RY*(4)C7 87 0.000860821 - 1.467442592
71 RY*(5)C7 88 0.000386595 - 1.579723030
72 RY*(6)C7 89 0.000166626 - 1.945223151
73 RY*(7)C7 90 0.000072131 - 1.741183536
74 RY*(8)C7 91 0.000081899 - 1.885676235
75 RY*(9)C7 92 0.000008220 - 4.123680146
76 RY*(10)C7 93 0.000004505 - 2.087453923
77 RY*(1)C8 94 0.002154748 - 0.820675499
78 RY*(2)C8 95 0.001241395 - 1.009005910
79 RY*(3)C8 96 0.000307893 - 0.678977699
80 RY*(4)C8 97 0.000124962 - 1.419438607
81 RY*(5)C8 98 0.000060609 - 1.937073933
82 RY*(6)C8 99 0.000004497 - 2.010883259
83 RY*(7)C8 100 0.000004290 - 1.740400505
84 RY*(8)C8 101 0.000011675 - 1.888473216
85 RY*(9)C8 102 0.000000543 - 3.987011969
86 RY*(10)C8 103 0.000002631 - 2.068161375
87 RY*(1)H9 104 0.000669475 - 0.641160105
88 RY*(1)H10 105 0.001163268 - 0.654015450
89 RY*(1)H11 106 0.001492670 - 0.647305446
90 RY*(1)H12 107 0.002031260 - 0.670219772
91 RY*(1)H13 108 0.003078351 - 0.659385838
92 RY*(1)H14 109 0.002555525 - 0.654804846
93 RY*(1)H15 110 0.001607160 - 0.653705645
94 RY*(1)H16 111 0.001430303 - 0.661823674
95 RY*(1)H17 112 0.000662184 - 0.657934690
96 BD*(1)C1-C2 0.018312545 - 0.429709423
97 BD*(1)C1-H15 0.010294436 - 0.452302393
98 BD*(1)C1-H16 0.010455703 - 0.440066646
99 BD*(1)C1-H17 0.003660938 - 0.463876760
100 BD*(1)C2-C3 0.023387161 - 0.651937476
101 BD*(2)C2-C3 0.176918313 - 0.090142706
102 BD*(1)C2-N6 0.029743803 - 0.475580039
103 BD*(1)C3-H4 0.007078936 - 0.501619102
104 BD*(1)C3-H5 0.005425297 - 0.502866172
105 BD*(1)N6-C7 0.019188320 - 0.379642001
106 BD*(1)N6-H14 0.018895646 - 0.457144412
107 BD*(1)C7-C8 0.006029670 - 0.396400133
108 BD*(1)C7-H12 0.020137014 - 0.456642078
109 BD*(1)C7-H13 0.031015656 - 0.445172283
110 BD*(1)C8-H9 0.003951692 - 0.454336025
111 BD*(1)C8-H10 0.008426026 - 0.442278702
112 BD*(1)C8-H11 0.008276309 - 0.455380512

Quote

NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP