WebMO Job Summary

93701: C5H11N imine of ethylamine and acetone Cs, 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 CS
Basis 6-31G(d)
RB3LYP Energy -251.899115582 Hartree
Dipole Moment 1.8966 Debye
Server class (94461)
CPU time 15.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.1296059 0.23781805412
b 1.9604000 0.06539190522
c 1.5985433 0.05332166495

Partial Charges

Atom Symbol Charge
1 C -0.502273  
2 C 0.323148  
3 C -0.524850  
4 H 0.170187  
5 H 0.170187  
6 H 0.156154  
7 N -0.398751  
8 C -0.141092  
9 C -0.432162  
10 H 0.130960  
11 H 0.151194  
12 H 0.151194  
13 H 0.132547  
14 H 0.132547  
15 H 0.173555  
16 H 0.153727  
17 H 0.153727  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.3064
2 - 2 - -10.22647
3 - 2 - -10.2018
4 - 2 - -10.18727
5 - 2 - -10.17699
6 - 2 - -10.16453
7 - 2 - -0.9078
8 - 2 - -0.76855
9 - 2 - -0.7161
10 - 2 - -0.69729
11 - 2 - -0.60726
12 - 2 - -0.51423
13 - 2 - -0.46851
14 - 2 - -0.45787
15 - 2 - -0.43555
16 - 2 - -0.42545
17 - 2 - -0.39992
18 - 2 - -0.39507
19 - 2 - -0.36546
20 - 2 - -0.36199
21 - 2 - -0.3489
22 - 2 - -0.34461
23 - 2 - -0.26818
24 - 2 - -0.23232
25 - 0 - 0.01159
26 - 0 - 0.08956
27 - 0 - 0.11753
28 - 0 - 0.13013
29 - 0 - 0.14073
30 - 0 - 0.1544
31 - 0 - 0.16667
32 - 0 - 0.17149
33 - 0 - 0.1811
34 - 0 - 0.19227
35 - 0 - 0.19581
36 - 0 - 0.21664
37 - 0 - 0.23459
38 - 0 - 0.25154
39 - 0 - 0.25606
40 - 0 - 0.29678
41 - 0 - 0.4096
42 - 0 - 0.49987
43 - 0 - 0.51772
44 - 0 - 0.5437
45 - 0 - 0.55436
46 - 0 - 0.55903
47 - 0 - 0.5632
48 - 0 - 0.59594
49 - 0 - 0.62748
50 - 0 - 0.66038
51 - 0 - 0.66645
52 - 0 - 0.7065
53 - 0 - 0.7224
54 - 0 - 0.75483
55 - 0 - 0.76766
56 - 0 - 0.81971
57 - 0 - 0.8378
58 - 0 - 0.83891
59 - 0 - 0.86565
60 - 0 - 0.89219
61 - 0 - 0.89669
62 - 0 - 0.91325
63 - 0 - 0.91658
64 - 0 - 0.91974
65 - 0 - 0.93212
66 - 0 - 0.93815
67 - 0 - 0.95685
68 - 0 - 0.96884
69 - 0 - 0.98696
70 - 0 - 1.02014
71 - 0 - 1.13882
72 - 0 - 1.17489
73 - 0 - 1.34708
74 - 0 - 1.37519
75 - 0 - 1.39451
76 - 0 - 1.40869
77 - 0 - 1.46709
78 - 0 - 1.49864
79 - 0 - 1.6115
80 - 0 - 1.67335
81 - 0 - 1.7473
82 - 0 - 1.80087
83 - 0 - 1.87149
84 - 0 - 1.89977
85 - 0 - 1.92552
86 - 0 - 1.92746
87 - 0 - 1.98053
88 - 0 - 2.0188
89 - 0 - 2.05243
90 - 0 - 2.1008
91 - 0 - 2.17147
92 - 0 - 2.19082
93 - 0 - 2.20449
94 - 0 - 2.22938
95 - 0 - 2.29458
96 - 0 - 2.31528
97 - 0 - 2.32391
98 - 0 - 2.36903
99 - 0 - 2.418
100 - 0 - 2.47546
101 - 0 - 2.57759
102 - 0 - 2.60795
103 - 0 - 2.64087
104 - 0 - 2.72444
105 - 0 - 2.97326
106 - 0 - 3.08162
107 - 0 - 4.00407
108 - 0 - 4.10799
109 - 0 - 4.18772
110 - 0 - 4.27546
111 - 0 - 4.3991
112 - 0 - 4.52347
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.71006  
2 C 0.30693  
3 C -0.74907  
4 H 0.24857  
5 H 0.24857  
6 H 0.24140  
7 N -0.47037  
8 C -0.28617  
9 C -0.67499  
10 H 0.22440  
11 H 0.23148  
12 H 0.23148  
13 H 0.21527  
14 H 0.21527  
15 H 0.25294  
16 H 0.23717  
17 H 0.23717  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999358587 - -10.045254222
2 C1 Val(2S) 1.111773940 - -0.255772451
3 C1 Ryd(3S) 0.000340876 - 1.285401312
4 C1 Ryd(4S) 0.000011513 - 4.232577952
5 C1 Val(2p) 1.106166676 - -0.073632304
6 C1 Ryd(3p) 0.001144660 - 0.539831418
7 C1 Val(2p) 1.252647886 - -0.081432201
8 C1 Ryd(3p) 0.002265544 - 0.671973905
9 C1 Val(2p) 1.232863659 - -0.082968890
10 C1 Ryd(3p) 0.000240853 - 0.633959249
11 C1 Ryd(3d) 0.000443425 - 2.056457198
12 C1 Ryd(3d) 0.000783143 - 2.048678803
13 C1 Ryd(3d) 0.000528615 - 1.921524558
14 C1 Ryd(3d) 0.000877737 - 2.272321059
15 C1 Ryd(3d) 0.000614000 - 2.128956502
16 C2 Cor(1S) 1.999253906 - -10.089090632
17 C2 Val(2S) 0.858050128 - -0.145140721
18 C2 Ryd(3S) 0.002942718 - 1.041484658
19 C2 Ryd(4S) 0.000116933 - 4.004946885
20 C2 Val(2p) 0.977247533 - -0.020829891
21 C2 Ryd(3p) 0.003281679 - 0.838554898
22 C2 Val(2p) 0.972365380 - -0.010235248
23 C2 Ryd(3p) 0.009915930 - 0.838920638
24 C2 Val(2p) 0.863529027 - -0.092685422
25 C2 Ryd(3p) 0.002017313 - 0.652842803
26 C2 Ryd(3d) 0.000892887 - 2.505378476
27 C2 Ryd(3d) 0.000758273 - 2.031201240
28 C2 Ryd(3d) 0.000674948 - 2.041675283
29 C2 Ryd(3d) 0.001778368 - 2.561153181
30 C2 Ryd(3d) 0.000240726 - 2.308276903
31 C3 Cor(1S) 1.999366389 - -10.055935935
32 C3 Val(2S) 1.113770811 - -0.267096102
33 C3 Ryd(3S) 0.000390690 - 1.302914437
34 C3 Ryd(4S) 0.000014176 - 4.238565491
35 C3 Val(2p) 1.253307024 - -0.093952033
36 C3 Ryd(3p) 0.001758331 - 0.726807407
37 C3 Val(2p) 1.126567415 - -0.085899917
38 C3 Ryd(3p) 0.001621226 - 0.562202451
39 C3 Val(2p) 1.248816713 - -0.096093824
40 C3 Ryd(3p) 0.000299682 - 0.637335826
41 C3 Ryd(3d) 0.000742427 - 2.141858362
42 C3 Ryd(3d) 0.000834705 - 2.104840272
43 C3 Ryd(3d) 0.000357290 - 1.851291977
44 C3 Ryd(3d) 0.000593475 - 2.180606747
45 C3 Ryd(3d) 0.000627480 - 2.119056647
46 H4 Val(1S) 0.750706758 - 0.076221460
47 H4 Ryd(2S) 0.000723051 - 0.673195775
48 H5 Val(1S) 0.750706758 - 0.076221460
49 H5 Ryd(2S) 0.000723051 - 0.673195775
50 H6 Val(1S) 0.757885148 - 0.083691444
51 H6 Ryd(2S) 0.000710577 - 0.648732151
52 N7 Cor(1S) 1.999329132 - -14.106911837
53 N7 Val(2S) 1.385149743 - -0.494788408
54 N7 Ryd(3S) 0.001603685 - 1.635387748
55 N7 Ryd(4S) 0.000021277 - 3.792455916
56 N7 Val(2p) 1.217316320 - -0.132131808
57 N7 Ryd(3p) 0.002425978 - 1.190025526
58 N7 Val(2p) 1.665371915 - -0.192411940
59 N7 Ryd(3p) 0.005951634 - 0.930976153
60 N7 Val(2p) 1.181103557 - -0.150741130
61 N7 Ryd(3p) 0.001773752 - 0.883026471
62 N7 Ryd(3d) 0.003204698 - 2.337798928
63 N7 Ryd(3d) 0.000249848 - 1.852242289
64 N7 Ryd(3d) 0.002686503 - 1.814189796
65 N7 Ryd(3d) 0.002268470 - 2.081634735
66 N7 Ryd(3d) 0.001916082 - 2.096032970
67 C8 Cor(1S) 1.999346223 - -10.075539061
68 C8 Val(2S) 1.026033976 - -0.227066543
69 C8 Ryd(3S) 0.002472239 - 1.305067903
70 C8 Ryd(4S) 0.000034058 - 4.303521892
71 C8 Val(2p) 0.901603165 - -0.046738369
72 C8 Ryd(3p) 0.001841391 - 0.661910638
73 C8 Val(2p) 1.117691271 - -0.070008435
74 C8 Ryd(3p) 0.002648096 - 0.709357799
75 C8 Val(2p) 1.228107237 - -0.076409199
76 C8 Ryd(3p) 0.001502855 - 0.753975855
77 C8 Ryd(3d) 0.001128639 - 2.310060129
78 C8 Ryd(3d) 0.000781167 - 1.977216202
79 C8 Ryd(3d) 0.001330189 - 2.163995620
80 C8 Ryd(3d) 0.000994403 - 2.234945357
81 C8 Ryd(3d) 0.000659776 - 2.192871025
82 C9 Cor(1S) 1.999461195 - -10.035780846
83 C9 Val(2S) 1.106978957 - -0.244417963
84 C9 Ryd(3S) 0.000466926 - 1.270651404
85 C9 Ryd(4S) 0.000012006 - 4.248195482
86 C9 Val(2p) 1.178016526 - -0.061799687
87 C9 Ryd(3p) 0.002624540 - 0.676365925
88 C9 Val(2p) 1.135508650 - -0.060492417
89 C9 Ryd(3p) 0.001105986 - 0.586320564
90 C9 Val(2p) 1.246374273 - -0.067381811
91 C9 Ryd(3p) 0.001212434 - 0.638798797
92 C9 Ryd(3d) 0.000540680 - 2.136350647
93 C9 Ryd(3d) 0.000135007 - 1.856526409
94 C9 Ryd(3d) 0.001155558 - 2.180124455
95 C9 Ryd(3d) 0.000710574 - 2.045269305
96 C9 Ryd(3d) 0.000684846 - 2.114858306
97 H10 Val(1S) 0.774639158 - 0.091234136
98 H10 Ryd(2S) 0.000957970 - 0.657042410
99 H11 Val(1S) 0.767150755 - 0.101925453
100 H11 Ryd(2S) 0.001367960 - 0.664753965
101 H12 Val(1S) 0.767150755 - 0.101925453
102 H12 Ryd(2S) 0.001367960 - 0.664753965
103 H13 Val(1S) 0.782253689 - 0.077803275
104 H13 Ryd(2S) 0.002478710 - 0.681560216
105 H14 Val(1S) 0.782253689 - 0.077803275
106 H14 Ryd(2S) 0.002478710 - 0.681560216
107 H15 Val(1S) 0.745384911 - 0.107641664
108 H15 Ryd(2S) 0.001670347 - 0.657877210
109 H16 Val(1S) 0.761896079 - 0.077616110
110 H16 Ryd(2S) 0.000933877 - 0.658170419
111 H17 Val(1S) 0.761896079 - 0.077616110
112 H17 Ryd(2S) 0.000933877 - 0.658170419

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.13%)p2.55(71.82%)d0.00(0.05%) 1.009437668 - -0.094339120
2 BD(1)C2(C1) 2s(32.24%)p2.10(67.71%)d0.00(0.04%) 1.000638017 - -0.093349829
3 BD(1)C1(H15) 1s(24.97%)p3.00(74.98%)d0.00(0.06%) 1.250137093 - -0.125667198
4 BD(1)H15(C1) 15s(100.00%) 0.745382885 - 0.108606319
5 BD(1)C1(H16) 1s(23.45%)p3.26(76.49%)d0.00(0.06%) 1.223788925 - -0.128447670
6 BD(1)H16(C1) 16s(100.00%) 0.761895283 - 0.078205104
7 BD(1)C1(H17) 1s(23.45%)p3.26(76.49%)d0.00(0.06%) 1.223788925 - -0.128447670
8 BD(1)H17(C1) 17s(100.00%) 0.761895283 - 0.078205104
9 BD(1)C2(C3) 2s(33.90%)p1.95(66.05%)d0.00(0.05%) 0.993452708 - -0.107282999
10 BD(1)C3(C2) 3s(27.74%)p2.60(72.21%)d0.00(0.04%) 1.039999137 - -0.111202071
11 BD(1)C2(N7) 2s(33.80%)p1.96(66.15%)d0.00(0.05%) 0.817780926 - 0.039243830
12 BD(1)N7(C2) 7s(41.50%)p1.40(58.29%)d0.01(0.21%) 1.188931412 - -0.249843435
13 BD(2)C2(N7) 2s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.864183344 - -0.092123139
14 BD(2)N7(C2) 7s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.184119853 - -0.150411812
15 BD(1)C3(H4) 3s(23.69%)p3.22(76.25%)d0.00(0.06%) 1.234353316 - -0.140299491
16 BD(1)H4(C3) 4s(100.00%) 0.750706273 - 0.076690611
17 BD(1)C3(H5) 3s(23.69%)p3.22(76.25%)d0.00(0.06%) 1.234353316 - -0.140299491
18 BD(1)H5(C3) 5s(100.00%) 0.750706273 - 0.076690611
19 BD(1)C3(H6) 3s(24.85%)p3.02(75.09%)d0.00(0.06%) 1.237336354 - -0.136393261
20 BD(1)H6(C3) 6s(100.00%) 0.757885029 - 0.083920009
21 BD(1)N7(C8) 7s(28.22%)p2.54(71.62%)d0.01(0.16%) 1.174839007 - -0.236047368
22 BD(1)C8(N7) 8s(23.93%)p3.18(75.99%)d0.00(0.09%) 0.827438704 - -0.054424162
23 BD(1)C8(C9) 8s(28.32%)p2.53(71.64%)d0.00(0.04%) 1.012797398 - -0.093082750
24 BD(1)C9(C8) 9s(28.09%)p2.56(71.87%)d0.00(0.04%) 0.990249619 - -0.082378248
25 BD(1)C8(H13) 8s(23.93%)p3.18(75.99%)d0.00(0.07%) 1.219031063 - -0.124853960
26 BD(1)H13(C8) 13s(100.00%) 0.782231283 - 0.080865528
27 BD(1)C8(H14) 8s(23.93%)p3.18(75.99%)d0.00(0.07%) 1.219031063 - -0.124853960
28 BD(1)H14(C8) 14s(100.00%) 0.782231283 - 0.080865528
29 BD(1)C9(H10) 9s(23.85%)p3.19(76.08%)d0.00(0.07%) 1.219193343 - -0.111002035
30 BD(1)H10(C9) 10s(100.00%) 0.774639067 - 0.091431702
31 BD(1)C9(H11) 9s(24.03%)p3.16(75.90%)d0.00(0.06%) 1.230550645 - -0.111710392
32 BD(1)H11(C9) 11s(100.00%) 0.767149171 - 0.102763675
33 BD(1)C9(H12) 9s(24.03%)p3.16(75.90%)d0.00(0.06%) 1.230550645 - -0.111710392
34 BD(1)H12(C9) 12s(100.00%) 0.767149171 - 0.102763675
35 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999358924 - -10.045101585
36 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999254267 - -10.089434517
37 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999366493 - -10.055943140
38 CR(1)N7 s(100.00%)p0.00(0.00%) 1.999331006 - -14.107456129
39 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999342745 - -10.075410694
40 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999461105 - -10.035520445
41 LP(1)N7 s(30.25%)p2.30(69.63%)d0.00(0.13%) 1.913609311 - -0.324126746
42 RY*(1)C1 s(0.16%)p99.99(92.92%)d42.56(6.92%) 0.002343298 - 0.783145595
43 RY*(2)C1 s(0.00%)p1.00(42.84%)d1.33(57.16%) 0.000558006 - 1.497994806
44 RY*(3)C1 s(35.34%)p1.76(62.16%)d0.07(2.50%) 0.000486437 - 0.866005956
45 RY*(4)C1 s(40.24%)p0.77(31.05%)d0.71(28.70%) 0.000112724 - 1.305349583
46 RY*(5)C1 s(2.52%)p1.72(4.34%)d37.01(93.14%) 0.000019534 - 2.188840347
47 RY*(6)C1 s(24.27%)p0.36(8.79%)d2.76(66.94%) 0.000007835 - 1.762555493
48 RY*(7)C1 s(97.46%)p0.01(0.67%)d0.02(1.86%) 0.000006849 - 4.159101219
49 RY*(8)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000003423 - 1.905393444
50 RY*(9)C1 s(0.00%)p1.00(57.17%)d0.75(42.83%) 0.000001152 - 1.196101046
51 RY*(10)C1 s(0.02%)p12.76(0.20%)d99.99(99.79%) 0.000010320 - 2.110137640
52 RY*(1)C2 s(13.93%)p5.90(82.18%)d0.28(3.89%) 0.010042439 - 0.835060556
53 RY*(2)C2 s(7.93%)p8.61(68.24%)d3.01(23.84%) 0.003485939 - 1.337423225
54 RY*(3)C2 s(0.00%)p1.00(80.70%)d0.24(19.30%) 0.002361613 - 0.942334684
55 RY*(4)C2 s(28.17%)p0.93(26.06%)d1.62(45.77%) 0.000793757 - 1.684580310
56 RY*(5)C2 s(29.41%)p0.25(7.38%)d2.15(63.20%) 0.000389184 - 2.013249649
57 RY*(6)C2 s(0.00%)p1.00(0.70%)d99.99(99.30%) 0.000357508 - 1.891633929
58 RY*(7)C2 s(26.90%)p0.51(13.73%)d2.21(59.37%) 0.000195997 - 1.902361254
59 RY*(8)C2 s(0.00%)p1.00(18.70%)d4.35(81.30%) 0.000077096 - 1.891188431
60 RY*(9)C2 s(87.15%)p0.03(2.48%)d0.12(10.37%) 0.000045863 - 3.970519433
61 RY*(10)C2 s(6.56%)p0.00(0.01%)d14.23(93.42%) 0.000007091 - 2.341048236
62 RY*(1)C3 s(2.02%)p45.22(91.16%)d3.39(6.83%) 0.001710437 - 0.822571835
63 RY*(2)C3 s(22.89%)p3.12(71.44%)d0.25(5.67%) 0.001221954 - 0.874381825
64 RY*(3)C3 s(0.00%)p1.00(53.40%)d0.87(46.60%) 0.000538784 - 1.251455690
65 RY*(4)C3 s(41.77%)p0.27(11.20%)d1.13(47.03%) 0.000091755 - 1.705395984
66 RY*(5)C3 s(36.07%)p0.47(16.78%)d1.31(47.15%) 0.000040629 - 1.973260071
67 RY*(6)C3 s(0.00%)p1.00(34.49%)d1.90(65.51%) 0.000035143 - 1.565007326
68 RY*(7)C3 s(3.89%)p1.38(5.36%)d23.35(90.75%) 0.000017300 - 2.192638693
69 RY*(8)C3 s(89.59%)p0.04(3.65%)d0.08(6.76%) 0.000001414 - 3.618598874
70 RY*(9)C3 s(0.00%)p1.00(12.19%)d7.20(87.81%) 0.000001438 - 1.772346557
71 RY*(10)C3 s(3.81%)p0.14(0.52%)d25.11(95.67%) 0.000000363 - 2.074982403
72 RY*(1)H4 s(100.00%) 0.000723536 - 0.672726624
73 RY*(1)H5 s(100.00%) 0.000723536 - 0.672726624
74 RY*(1)H6 s(100.00%) 0.000710696 - 0.648503586
75 RY*(1)N7 s(10.61%)p8.19(86.96%)d0.23(2.43%) 0.005381672 - 0.879668572
76 RY*(2)N7 s(0.47%)p99.99(96.52%)d6.36(3.01%) 0.001879115 - 1.295933099
77 RY*(3)N7 s(0.00%)p1.00(94.30%)d0.06(5.70%) 0.001649945 - 0.916009156
78 RY*(4)N7 s(46.80%)p0.20(9.42%)d0.94(43.77%) 0.000422912 - 1.817781472
79 RY*(5)N7 s(31.12%)p0.05(1.51%)d2.16(67.37%) 0.000064964 - 2.400823515
80 RY*(6)N7 s(10.76%)p0.48(5.20%)d7.81(84.03%) 0.000064981 - 1.905745280
81 RY*(7)N7 s(25.96%)p0.02(0.62%)d2.83(73.42%) 0.000031147 - 2.445272736
82 RY*(8)N7 s(0.00%)p1.00(5.69%)d16.59(94.31%) 0.000026225 - 1.815456873
83 RY*(9)N7 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000017637 - 1.817663208
84 RY*(10)N7 s(74.30%)p0.00(0.25%)d0.34(25.46%) 0.000003404 - 3.310316988
85 RY*(1)C8 s(32.17%)p1.59(51.00%)d0.52(16.83%) 0.003108699 - 1.220740326
86 RY*(2)C8 s(14.11%)p5.59(78.92%)d0.49(6.97%) 0.001941767 - 0.845198671
87 RY*(3)C8 s(0.00%)p1.00(73.56%)d0.36(26.44%) 0.001780037 - 1.241859590
88 RY*(4)C8 s(4.95%)p10.64(52.70%)d8.55(42.35%) 0.000850709 - 1.301060490
89 RY*(5)C8 s(0.00%)p1.00(4.05%)d23.72(95.95%) 0.000639583 - 1.899845477
90 RY*(6)C8 s(0.47%)p12.91(6.08%)d99.99(93.45%) 0.000126714 - 2.341454450
91 RY*(7)C8 s(46.13%)p0.22(10.22%)d0.95(43.65%) 0.000070721 - 1.586813608
92 RY*(8)C8 s(0.00%)p1.00(22.49%)d3.45(77.51%) 0.000005461 - 1.749217254
93 RY*(9)C8 s(98.61%)p0.01(1.10%)d0.00(0.29%) 0.000009482 - 4.265619686
94 RY*(10)C8 s(3.44%)p0.08(0.28%)d28.01(96.29%) 0.000000540 - 2.137976786
95 RY*(1)C9 s(1.54%)p61.34(94.48%)d2.58(3.98%) 0.002941915 - 0.789344117
96 RY*(2)C9 s(0.00%)p1.00(79.63%)d0.26(20.37%) 0.001382899 - 0.959397820
97 RY*(3)C9 s(24.59%)p3.05(74.97%)d0.02(0.43%) 0.000350564 - 0.747324010
98 RY*(4)C9 s(63.65%)p0.34(21.58%)d0.23(14.77%) 0.000196966 - 1.319794024
99 RY*(5)C9 s(11.56%)p0.47(5.38%)d7.19(83.06%) 0.000071806 - 2.045144724
100 RY*(6)C9 s(0.00%)p1.00(18.85%)d4.31(81.15%) 0.000030387 - 1.832898727
101 RY*(7)C9 s(0.00%)p1.00(1.61%)d61.21(98.39%) 0.000000152 - 1.879104647
102 RY*(8)C9 s(96.12%)p0.02(2.22%)d0.02(1.66%) 0.000000935 - 4.051687488
103 RY*(9)C9 s(2.53%)p0.54(1.36%)d38.00(96.11%) 0.000005955 - 2.058527108
104 RY*(10)C9 s(0.01%)p1.00(0.15%)d99.99(99.84%) 0.000001221 - 2.052687415
105 RY*(1)H10 s(100.00%) 0.000958061 - 0.656844845
106 RY*(1)H11 s(100.00%) 0.001369544 - 0.663915743
107 RY*(1)H12 s(100.00%) 0.001369544 - 0.663915743
108 RY*(1)H13 s(100.00%) 0.002501117 - 0.678497962
109 RY*(1)H14 s(100.00%) 0.002501117 - 0.678497962
110 RY*(1)H15 s(100.00%) 0.001672372 - 0.656912555
111 RY*(1)H16 s(100.00%) 0.000934672 - 0.657581425
112 RY*(1)H17 s(100.00%) 0.000934672 - 0.657581425

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 113, 114 1.982487026 - -0.611959630
2 BD(1)C1-H15 115, 116 1.989657325 - -0.489617319
3 BD(1)C1-H16 117, 118 1.977581794 - -0.493381522
4 BD(1)C1-H17 119, 120 1.977581794 - -0.493381522
5 BD(1)C2-C3 121, 122 1.990559376 - -0.620497154
6 BD(1)C2-N7 123, 124 1.990389985 - -0.873971333
7 BD(2)C2-N7 125, 126 1.959670379 - -0.299501285
8 BD(1)C3-H4 127, 128 1.977339786 - -0.502520756
9 BD(1)C3-H5 129, 130 1.977339786 - -0.502520756
10 BD(1)C3-H6 131, 132 1.990605307 - -0.506017341
11 BD(1)N7-C8 133, 134 1.980925518 - -0.679081703
12 BD(1)C8-C9 135, 136 1.991969830 - -0.584424303
13 BD(1)C8-H13 137, 138 1.978874855 - -0.490029432
14 BD(1)C8-H14 139, 140 1.978874855 - -0.490029432
15 BD(1)C9-H10 141, 142 1.988902813 - -0.482101729
16 BD(1)C9-H11 143, 144 1.990145418 - -0.477839929
17 BD(1)C9-H12 145, 146 1.990145418 - -0.477839929
18 CR(1)C1 147 1.999358924 - -10.045101585
19 CR(1)C2 148 1.999254267 - -10.089434517
20 CR(1)C3 149 1.999366493 - -10.055943140
21 CR(1)N7 150 1.999331006 - -14.107456129
22 CR(1)C8 151 1.999342745 - -10.075410694
23 CR(1)C9 152 1.999461105 - -10.035520445
24 LP(1)N7 153 1.913609311 - -0.324126746
25 RY*(1)C1 154 0.002343298 - 0.783145595
26 RY*(2)C1 155 0.000558006 - 1.497994806
27 RY*(3)C1 156 0.000486437 - 0.866005956
28 RY*(4)C1 157 0.000112724 - 1.305349583
29 RY*(5)C1 158 0.000019534 - 2.188840347
30 RY*(6)C1 159 0.000007835 - 1.762555493
31 RY*(7)C1 160 0.000006849 - 4.159101219
32 RY*(8)C1 161 0.000003423 - 1.905393444
33 RY*(9)C1 162 0.000001152 - 1.196101046
34 RY*(10)C1 163 0.000010320 - 2.110137640
35 RY*(1)C2 164 0.010042439 - 0.835060556
36 RY*(2)C2 165 0.003485939 - 1.337423225
37 RY*(3)C2 166 0.002361613 - 0.942334684
38 RY*(4)C2 167 0.000793757 - 1.684580310
39 RY*(5)C2 168 0.000389184 - 2.013249649
40 RY*(6)C2 169 0.000357508 - 1.891633929
41 RY*(7)C2 170 0.000195997 - 1.902361254
42 RY*(8)C2 171 0.000077096 - 1.891188431
43 RY*(9)C2 172 0.000045863 - 3.970519433
44 RY*(10)C2 173 0.000007091 - 2.341048236
45 RY*(1)C3 174 0.001710437 - 0.822571835
46 RY*(2)C3 175 0.001221954 - 0.874381825
47 RY*(3)C3 176 0.000538784 - 1.251455690
48 RY*(4)C3 177 0.000091755 - 1.705395984
49 RY*(5)C3 178 0.000040629 - 1.973260071
50 RY*(6)C3 179 0.000035143 - 1.565007326
51 RY*(7)C3 180 0.000017300 - 2.192638693
52 RY*(8)C3 181 0.000001414 - 3.618598874
53 RY*(9)C3 182 0.000001438 - 1.772346557
54 RY*(10)C3 183 0.000000363 - 2.074982403
55 RY*(1)H4 184 0.000723536 - 0.672726624
56 RY*(1)H5 185 0.000723536 - 0.672726624
57 RY*(1)H6 186 0.000710696 - 0.648503586
58 RY*(1)N7 187 0.005381672 - 0.879668572
59 RY*(2)N7 188 0.001879115 - 1.295933099
60 RY*(3)N7 189 0.001649945 - 0.916009156
61 RY*(4)N7 190 0.000422912 - 1.817781472
62 RY*(5)N7 191 0.000064964 - 2.400823515
63 RY*(6)N7 192 0.000064981 - 1.905745280
64 RY*(7)N7 193 0.000031147 - 2.445272736
65 RY*(8)N7 194 0.000026225 - 1.815456873
66 RY*(9)N7 195 0.000017637 - 1.817663208
67 RY*(10)N7 196 0.000003404 - 3.310316988
68 RY*(1)C8 197 0.003108699 - 1.220740326
69 RY*(2)C8 198 0.001941767 - 0.845198671
70 RY*(3)C8 199 0.001780037 - 1.241859590
71 RY*(4)C8 200 0.000850709 - 1.301060490
72 RY*(5)C8 201 0.000639583 - 1.899845477
73 RY*(6)C8 202 0.000126714 - 2.341454450
74 RY*(7)C8 203 0.000070721 - 1.586813608
75 RY*(8)C8 204 0.000005461 - 1.749217254
76 RY*(9)C8 205 0.000009482 - 4.265619686
77 RY*(10)C8 206 0.000000540 - 2.137976786
78 RY*(1)C9 207 0.002941915 - 0.789344117
79 RY*(2)C9 208 0.001382899 - 0.959397820
80 RY*(3)C9 209 0.000350564 - 0.747324010
81 RY*(4)C9 210 0.000196966 - 1.319794024
82 RY*(5)C9 211 0.000071806 - 2.045144724
83 RY*(6)C9 212 0.000030387 - 1.832898727
84 RY*(7)C9 213 0.000000152 - 1.879104647
85 RY*(8)C9 214 0.000000935 - 4.051687488
86 RY*(9)C9 215 0.000005955 - 2.058527108
87 RY*(10)C9 216 0.000001221 - 2.052687415
88 RY*(1)H10 217 0.000958061 - 0.656844845
89 RY*(1)H11 218 0.001369544 - 0.663915743
90 RY*(1)H12 219 0.001369544 - 0.663915743
91 RY*(1)H13 220 0.002501117 - 0.678497962
92 RY*(1)H14 221 0.002501117 - 0.678497962
93 RY*(1)H15 222 0.001672372 - 0.656912555
94 RY*(1)H16 223 0.000934672 - 0.657581425
95 RY*(1)H17 224 0.000934672 - 0.657581425
96 BD*(1)C1-C2 0.027588659 - 0.424270681
97 BD*(1)C1-H15 0.005862653 - 0.472556441
98 BD*(1)C1-H16 0.008102414 - 0.443138956
99 BD*(1)C1-H17 0.008102414 - 0.443138956
100 BD*(1)C2-C3 0.042892469 - 0.402012084
101 BD*(1)C2-N7 0.016322352 - 0.663371729
102 BD*(2)C2-N7 0.088632819 - 0.056966334
103 BD*(1)C3-H4 0.007719803 - 0.438911876
104 BD*(1)C3-H5 0.007719803 - 0.438911876
105 BD*(1)C3-H6 0.004616076 - 0.453544090
106 BD*(1)N7-C8 0.021352192 - 0.388610173
107 BD*(1)C8-C9 0.011077186 - 0.408963306
108 BD*(1)C8-H13 0.022387491 - 0.446041000
109 BD*(1)C8-H14 0.022387491 - 0.446041000
110 BD*(1)C9-H10 0.004929596 - 0.462531396
111 BD*(1)C9-H11 0.007554397 - 0.468893213
112 BD*(1)C9-H12 0.007554397 - 0.468893213

Quote

NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE.