WebMO Job Summary

609861: Morpholine, 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
Stoichiometry C4H9NO
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -287.793428446 Hartree
Dipole Moment 1.5459 Debye
Server batch (622892)
CPU time 51.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.9046986 0.16360313507
b 4.6139986 0.15390642683
c 2.6711335 0.08909942291

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.14045 Ha
2 - 2 - -14.3196 Ha
3 - 2 - -10.22404 Ha
4 - 2 - -10.22403 Ha
5 - 2 - -10.20618 Ha
6 - 2 - -10.20617 Ha
7 - 2 - -1.02691 Ha
8 - 2 - -0.89905 Ha
9 - 2 - -0.76453 Ha
10 - 2 - -0.6786 Ha
11 - 2 - -0.64269 Ha
12 - 2 - -0.56243 Ha
13 - 2 - -0.5181 Ha
14 - 2 - -0.46755 Ha
15 - 2 - -0.45961 Ha
16 - 2 - -0.44266 Ha
17 - 2 - -0.42269 Ha
18 - 2 - -0.40767 Ha
19 - 2 - -0.38912 Ha
20 - 2 - -0.35232 Ha
21 - 2 - -0.34758 Ha
22 - 2 - -0.2994 Ha
23 - 2 - -0.24999 Ha
24 - 2 - -0.22238 Ha
25 - 0 - 0.08212 Ha
26 - 0 - 0.1171 Ha
27 - 0 - 0.1268 Ha
28 - 0 - 0.13365 Ha
29 - 0 - 0.15254 Ha
30 - 0 - 0.16953 Ha
31 - 0 - 0.17185 Ha
32 - 0 - 0.17839 Ha
33 - 0 - 0.18036 Ha
34 - 0 - 0.18667 Ha
35 - 0 - 0.21803 Ha
36 - 0 - 0.24138 Ha
37 - 0 - 0.25724 Ha
38 - 0 - 0.2594 Ha
39 - 0 - 0.28144 Ha
40 - 0 - 0.52196 Ha
41 - 0 - 0.54994 Ha
42 - 0 - 0.55043 Ha
43 - 0 - 0.57035 Ha
44 - 0 - 0.57425 Ha
45 - 0 - 0.58441 Ha
46 - 0 - 0.58547 Ha
47 - 0 - 0.64342 Ha
48 - 0 - 0.64439 Ha
49 - 0 - 0.66454 Ha
50 - 0 - 0.77942 Ha
51 - 0 - 0.79597 Ha
52 - 0 - 0.81508 Ha
53 - 0 - 0.81799 Ha
54 - 0 - 0.83526 Ha
55 - 0 - 0.85226 Ha
56 - 0 - 0.86508 Ha
57 - 0 - 0.87015 Ha
58 - 0 - 0.91437 Ha
59 - 0 - 0.93279 Ha
60 - 0 - 0.93327 Ha
61 - 0 - 0.95798 Ha
62 - 0 - 0.96315 Ha
63 - 0 - 1.03394 Ha
64 - 0 - 1.0377 Ha
65 - 0 - 1.10783 Ha
66 - 0 - 1.18593 Ha
67 - 0 - 1.26885 Ha
68 - 0 - 1.35257 Ha
69 - 0 - 1.38627 Ha
70 - 0 - 1.41207 Ha
71 - 0 - 1.45162 Ha
72 - 0 - 1.45227 Ha
73 - 0 - 1.62214 Ha
74 - 0 - 1.63418 Ha
75 - 0 - 1.64816 Ha
76 - 0 - 1.72736 Ha
77 - 0 - 1.76869 Ha
78 - 0 - 1.83488 Ha
79 - 0 - 1.86377 Ha
80 - 0 - 1.92491 Ha
81 - 0 - 1.96236 Ha
82 - 0 - 2.00633 Ha
83 - 0 - 2.01645 Ha
84 - 0 - 2.06719 Ha
85 - 0 - 2.07936 Ha
86 - 0 - 2.12014 Ha
87 - 0 - 2.13172 Ha
88 - 0 - 2.18041 Ha
89 - 0 - 2.25466 Ha
90 - 0 - 2.28426 Ha
91 - 0 - 2.35681 Ha
92 - 0 - 2.40266 Ha
93 - 0 - 2.44171 Ha
94 - 0 - 2.45292 Ha
95 - 0 - 2.45336 Ha
96 - 0 - 2.54552 Ha
97 - 0 - 2.65254 Ha
98 - 0 - 2.70733 Ha
99 - 0 - 2.71884 Ha
100 - 0 - 2.77507 Ha
101 - 0 - 2.80408 Ha
102 - 0 - 2.94253 Ha
103 - 0 - 3.87085 Ha
104 - 0 - 3.98417 Ha
105 - 0 - 4.19761 Ha
106 - 0 - 4.31529 Ha
107 - 0 - 4.47651 Ha
108 - 0 - 4.51873 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.29418  
2 N -0.70381  
3 C -0.29418  
4 C -0.11706  
5 O -0.58063  
6 C -0.11706  
7 H 0.22714  
8 H 0.20007  
9 H 0.22714  
10 H 0.20007  
11 H 0.19911  
12 H 0.23482  
13 H 0.38467  
14 H 0.19911  
15 H 0.23482  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999344365 - -10.078929343 Hartree
2 C1 Val(2S) 1.030810211 - -0.235863497 Hartree
3 C1 Ryd(3S) 0.001456362 - 1.362282251 Hartree
4 C1 Ryd(4S) 0.000036197 - 4.298919088 Hartree
5 C1 Val(2p) 1.165280488 - -0.074175881 Hartree
6 C1 Ryd(3p) 0.003866345 - 0.782663025 Hartree
7 C1 Val(2p) 1.063760360 - -0.081074329 Hartree
8 C1 Ryd(3p) 0.001522929 - 0.580516897 Hartree
9 C1 Val(2p) 1.019976318 - -0.065761074 Hartree
10 C1 Ryd(3p) 0.002762317 - 0.705704673 Hartree
11 C1 Ryd(3d) 0.000677694 - 1.996458621 Hartree
12 C1 Ryd(3d) 0.001415014 - 2.140690092 Hartree
13 C1 Ryd(3d) 0.000795226 - 2.023498237 Hartree
14 C1 Ryd(3d) 0.001282767 - 2.213448759 Hartree
15 C1 Ryd(3d) 0.001195855 - 2.178821648 Hartree
16 N2 Cor(1S) 1.999553677 - -14.158022591 Hartree
17 N2 Val(2S) 1.357210023 - -0.532040290 Hartree
18 N2 Ryd(3S) 0.000900649 - 1.469894368 Hartree
19 N2 Ryd(4S) 0.000013939 - 3.856854085 Hartree
20 N2 Val(2p) 1.720422017 - -0.211934204 Hartree
21 N2 Ryd(3p) 0.005286742 - 0.847635347 Hartree
22 N2 Val(2p) 1.401057385 - -0.179877775 Hartree
23 N2 Ryd(3p) 0.003181907 - 1.069324988 Hartree
24 N2 Val(2p) 1.209314696 - -0.167185028 Hartree
25 N2 Ryd(3p) 0.001933969 - 0.965660589 Hartree
26 N2 Ryd(3d) 0.000899658 - 1.982520204 Hartree
27 N2 Ryd(3d) 0.001266320 - 2.277476810 Hartree
28 N2 Ryd(3d) 0.000211083 - 2.095312578 Hartree
29 N2 Ryd(3d) 0.001729330 - 2.210159538 Hartree
30 N2 Ryd(3d) 0.000825540 - 2.258719482 Hartree
31 C3 Cor(1S) 1.999344365 - -10.078929343 Hartree
32 C3 Val(2S) 1.030810211 - -0.235863497 Hartree
33 C3 Ryd(3S) 0.001456362 - 1.362282251 Hartree
34 C3 Ryd(4S) 0.000036197 - 4.298919088 Hartree
35 C3 Val(2p) 1.165280488 - -0.074175881 Hartree
36 C3 Ryd(3p) 0.003866345 - 0.782663025 Hartree
37 C3 Val(2p) 1.063760360 - -0.081074329 Hartree
38 C3 Ryd(3p) 0.001522929 - 0.580516897 Hartree
39 C3 Val(2p) 1.019976318 - -0.065761074 Hartree
40 C3 Ryd(3p) 0.002762317 - 0.705704673 Hartree
41 C3 Ryd(3d) 0.000677694 - 1.996458621 Hartree
42 C3 Ryd(3d) 0.001415014 - 2.140690092 Hartree
43 C3 Ryd(3d) 0.000795226 - 2.023498237 Hartree
44 C3 Ryd(3d) 0.001282767 - 2.213448759 Hartree
45 C3 Ryd(3d) 0.001195855 - 2.178821648 Hartree
46 C4 Cor(1S) 1.999269545 - -10.105312218 Hartree
47 C4 Val(2S) 1.026609268 - -0.236892925 Hartree
48 C4 Ryd(3S) 0.001648085 - 1.336399256 Hartree
49 C4 Ryd(4S) 0.000050023 - 4.289798020 Hartree
50 C4 Val(2p) 1.138679586 - -0.074049084 Hartree
51 C4 Ryd(3p) 0.004246367 - 0.771895318 Hartree
52 C4 Val(2p) 1.026602598 - -0.066903429 Hartree
53 C4 Ryd(3p) 0.003321305 - 0.589655507 Hartree
54 C4 Val(2p) 0.905946071 - -0.059657463 Hartree
55 C4 Ryd(3p) 0.003758916 - 0.735687158 Hartree
56 C4 Ryd(3d) 0.000861725 - 2.029067552 Hartree
57 C4 Ryd(3d) 0.001708444 - 2.134180977 Hartree
58 C4 Ryd(3d) 0.001460287 - 2.037932335 Hartree
59 C4 Ryd(3d) 0.001331433 - 2.207061607 Hartree
60 C4 Ryd(3d) 0.001569426 - 2.169764513 Hartree
61 O5 Cor(1S) 1.999814050 - -18.934504933 Hartree
62 O5 Val(2S) 1.625032622 - -0.845951555 Hartree
63 O5 Ryd(3S) 0.001258097 - 1.576956469 Hartree
64 O5 Ryd(4S) 0.000022299 - 3.823149142 Hartree
65 O5 Val(2p) 1.767375343 - -0.282111939 Hartree
66 O5 Ryd(3p) 0.002172606 - 1.145170161 Hartree
67 O5 Val(2p) 1.835410827 - -0.279427265 Hartree
68 O5 Ryd(3p) 0.002576472 - 1.129703558 Hartree
69 O5 Val(2p) 1.340486793 - -0.252475136 Hartree
70 O5 Ryd(3p) 0.000934296 - 1.389666430 Hartree
71 O5 Ryd(3d) 0.001615279 - 2.082735276 Hartree
72 O5 Ryd(3d) 0.000905929 - 2.410420209 Hartree
73 O5 Ryd(3d) 0.000614605 - 2.263274560 Hartree
74 O5 Ryd(3d) 0.001632693 - 1.982590657 Hartree
75 O5 Ryd(3d) 0.000777520 - 2.341839262 Hartree
76 C6 Cor(1S) 1.999269545 - -10.105312218 Hartree
77 C6 Val(2S) 1.026609268 - -0.236892925 Hartree
78 C6 Ryd(3S) 0.001648085 - 1.336399256 Hartree
79 C6 Ryd(4S) 0.000050023 - 4.289798020 Hartree
80 C6 Val(2p) 1.138679586 - -0.074049084 Hartree
81 C6 Ryd(3p) 0.004246367 - 0.771895318 Hartree
82 C6 Val(2p) 1.026602598 - -0.066903429 Hartree
83 C6 Ryd(3p) 0.003321305 - 0.589655507 Hartree
84 C6 Val(2p) 0.905946071 - -0.059657463 Hartree
85 C6 Ryd(3p) 0.003758916 - 0.735687158 Hartree
86 C6 Ryd(3d) 0.000861725 - 2.029067552 Hartree
87 C6 Ryd(3d) 0.001708444 - 2.134180977 Hartree
88 C6 Ryd(3d) 0.001460287 - 2.037932335 Hartree
89 C6 Ryd(3d) 0.001331433 - 2.207061607 Hartree
90 C6 Ryd(3d) 0.001569426 - 2.169764513 Hartree
91 H7 Val(1S) 0.771837701 - 0.092243735 Hartree
92 H7 Ryd(2S) 0.001027224 - 0.618998343 Hartree
93 H8 Val(1S) 0.796730670 - 0.075418296 Hartree
94 H8 Ryd(2S) 0.003203376 - 0.667331058 Hartree
95 H9 Val(1S) 0.771837701 - 0.092243735 Hartree
96 H9 Ryd(2S) 0.001027224 - 0.618998343 Hartree
97 H10 Val(1S) 0.796730670 - 0.075418296 Hartree
98 H10 Ryd(2S) 0.003203376 - 0.667331058 Hartree
99 H11 Val(1S) 0.797188752 - 0.072264641 Hartree
100 H11 Ryd(2S) 0.003701606 - 0.665959100 Hartree
101 H12 Val(1S) 0.763825710 - 0.086733275 Hartree
102 H12 Ryd(2S) 0.001357493 - 0.628628289 Hartree
103 H13 Val(1S) 0.613410019 - 0.140788864 Hartree
104 H13 Ryd(2S) 0.001917499 - 0.634098229 Hartree
105 H14 Val(1S) 0.797188752 - 0.072264641 Hartree
106 H14 Ryd(2S) 0.003701606 - 0.665959100 Hartree
107 H15 Val(1S) 0.763825710 - 0.086733275 Hartree
108 H15 Ryd(2S) 0.001357493 - 0.628628289 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(N2) 1s(23.58%)p3.23(76.29%)d0.01(0.12%) 0.809403759 - -0.059655020 Hartree
2 BD(1)N2(C1) 2s(29.34%)p2.41(70.60%)d0.00(0.06%) 1.195345400 - -0.263349660 Hartree
3 BD(1)C1(C6) 1s(27.18%)p2.68(72.77%)d0.00(0.05%) 1.024679463 - -0.110503025 Hartree
4 BD(1)C6(C1) 6s(28.94%)p2.45(71.01%)d0.00(0.05%) 0.993236440 - -0.102003823 Hartree
5 BD(1)C1(H14) 1s(24.65%)p3.05(75.27%)d0.00(0.07%) 1.224400924 - -0.133273506 Hartree
6 BD(1)H14(C1) 14s(100.00%) 0.797124110 - 0.077352704 Hartree
7 BD(1)C1(H15) 1s(24.61%)p3.06(75.32%)d0.00(0.07%) 1.227795247 - -0.128890616 Hartree
8 BD(1)H15(C1) 15s(100.00%) 0.763821723 - 0.088056524 Hartree
9 BD(1)N2(C3) 2s(29.34%)p2.41(70.60%)d0.00(0.06%) 1.195345400 - -0.263349660 Hartree
10 BD(1)C3(N2) 3s(23.58%)p3.23(76.29%)d0.01(0.12%) 0.809403759 - -0.059655020 Hartree
11 BD(1)N2(H13) 2s(23.07%)p3.33(76.85%)d0.00(0.09%) 1.381530118 - -0.270441221 Hartree
12 BD(1)H13(N2) 13s(100.00%) 0.613397830 - 0.143693434 Hartree
13 BD(1)C3(C4) 3s(27.18%)p2.68(72.77%)d0.00(0.05%) 1.024679463 - -0.110503025 Hartree
14 BD(1)C4(C3) 4s(28.94%)p2.45(71.01%)d0.00(0.05%) 0.993236440 - -0.102003823 Hartree
15 BD(1)C3(H11) 3s(24.65%)p3.05(75.27%)d0.00(0.07%) 1.224400924 - -0.133273506 Hartree
16 BD(1)H11(C3) 11s(100.00%) 0.797124110 - 0.077352704 Hartree
17 BD(1)C3(H12) 3s(24.61%)p3.06(75.32%)d0.00(0.07%) 1.227795247 - -0.128890616 Hartree
18 BD(1)H12(C3) 12s(100.00%) 0.763821723 - 0.088056524 Hartree
19 BD(1)C4(O5) 4s(20.41%)p3.89(79.34%)d0.01(0.25%) 0.667188830 - -0.049049244 Hartree
20 BD(1)O5(C4) 5s(27.60%)p2.62(72.32%)d0.00(0.08%) 1.343269548 - -0.414731078 Hartree
21 BD(1)C4(H9) 4s(25.36%)p2.94(74.56%)d0.00(0.08%) 1.224415359 - -0.126026837 Hartree
22 BD(1)H9(C4) 9s(100.00%) 0.771834420 - 0.093435415 Hartree
23 BD(1)C4(H10) 4s(25.29%)p2.95(74.64%)d0.00(0.08%) 1.221569192 - -0.131743837 Hartree
24 BD(1)H10(C4) 10s(100.00%) 0.796682446 - 0.079838209 Hartree
25 BD(1)O5(C6) 5s(27.60%)p2.62(72.32%)d0.00(0.08%) 1.343269548 - -0.414731078 Hartree
26 BD(1)C6(O5) 6s(20.41%)p3.89(79.34%)d0.01(0.25%) 0.667188830 - -0.049049244 Hartree
27 BD(1)C6(H7) 6s(25.36%)p2.94(74.56%)d0.00(0.08%) 1.224415359 - -0.126026837 Hartree
28 BD(1)H7(C6) 7s(100.00%) 0.771834420 - 0.093435415 Hartree
29 BD(1)C6(H8) 6s(25.29%)p2.95(74.64%)d0.00(0.08%) 1.221569192 - -0.131743837 Hartree
30 BD(1)H8(C6) 8s(100.00%) 0.796682446 - 0.079838209 Hartree
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999342953 - -10.078857312 Hartree
32 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999554031 - -14.157934397 Hartree
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999342953 - -10.078857312 Hartree
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999269748 - -10.105238324 Hartree
35 CR(1)O5 s(100.00%) 1.999813959 - -18.935015799 Hartree
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999269748 - -10.105238324 Hartree
37 LP(1)N2 s(18.19%)p4.49(81.75%)d0.00(0.06%) 1.924005555 - -0.284608977 Hartree
38 LP(1)O5 s(44.77%)p1.23(55.17%)d0.00(0.06%) 1.967659120 - -0.551840808 Hartree
39 LP(2)O5 s(0.01%)p1.00(99.91%)d0.00(0.08%) 1.920240471 - -0.273504635 Hartree
40 RY*(1)C1 s(6.13%)p13.59(83.35%)d1.72(10.52%) 0.003812349 - 1.146074197 Hartree
41 RY*(2)C1 s(8.05%)p8.38(67.43%)d3.05(24.52%) 0.001675229 - 1.026815109 Hartree
42 RY*(3)C1 s(11.24%)p2.95(33.13%)d4.95(55.62%) 0.001365811 - 1.513819594 Hartree
43 RY*(4)C1 s(3.94%)p14.31(56.37%)d10.08(39.69%) 0.000705090 - 1.220454701 Hartree
44 RY*(5)C1 s(25.17%)p1.59(40.12%)d1.38(34.71%) 0.000439306 - 1.285586726 Hartree
45 RY*(6)C1 s(42.91%)p0.11(4.87%)d1.22(52.23%) 0.000233501 - 1.867434647 Hartree
46 RY*(7)C1 s(0.81%)p2.98(2.42%)d99.99(96.77%) 0.000169226 - 2.229428660 Hartree
47 RY*(8)C1 s(6.99%)p1.42(9.91%)d11.89(83.10%) 0.000147638 - 1.861694571 Hartree
48 RY*(9)C1 s(0.66%)p1.57(1.04%)d99.99(98.30%) 0.000009845 - 2.024303439 Hartree
49 RY*(10)C1 s(94.07%)p0.02(1.71%)d0.04(4.22%) 0.000002106 - 4.082767004 Hartree
50 RY*(1)N2 s(8.38%)p10.49(87.91%)d0.44(3.71%) 0.004941712 - 0.955550683 Hartree
51 RY*(2)N2 s(0.16%)p99.99(76.52%)d99.99(23.32%) 0.001508754 - 1.286653245 Hartree
52 RY*(3)N2 s(0.00%)p1.00(83.05%)d0.20(16.95%) 0.000672428 - 1.184461800 Hartree
53 RY*(4)N2 s(79.24%)p0.11(8.74%)d0.15(12.02%) 0.000544740 - 1.634675875 Hartree
54 RY*(5)N2 s(0.00%)p1.00(2.70%)d36.07(97.30%) 0.000211674 - 2.017489568 Hartree
55 RY*(6)N2 s(0.00%)p1.00(14.34%)d5.97(85.66%) 0.000068572 - 2.127701137 Hartree
56 RY*(7)N2 s(10.68%)p1.25(13.36%)d7.11(75.96%) 0.000056351 - 1.795227384 Hartree
57 RY*(8)N2 s(98.75%)p0.00(0.39%)d0.01(0.86%) 0.000006496 - 3.860544229 Hartree
58 RY*(9)N2 s(0.47%)p1.87(0.88%)d99.99(98.65%) 0.000009086 - 2.119264210 Hartree
59 RY*(10)N2 s(2.39%)p5.14(12.31%)d35.65(85.30%) 0.000006619 - 2.042613886 Hartree
60 RY*(1)C3 s(6.13%)p13.59(83.35%)d1.72(10.52%) 0.003812349 - 1.146074197 Hartree
61 RY*(2)C3 s(8.05%)p8.38(67.43%)d3.05(24.52%) 0.001675229 - 1.026815109 Hartree
62 RY*(3)C3 s(11.24%)p2.95(33.13%)d4.95(55.62%) 0.001365811 - 1.513819594 Hartree
63 RY*(4)C3 s(3.94%)p14.31(56.37%)d10.08(39.69%) 0.000705090 - 1.220454701 Hartree
64 RY*(5)C3 s(25.17%)p1.59(40.12%)d1.38(34.71%) 0.000439306 - 1.285586726 Hartree
65 RY*(6)C3 s(42.91%)p0.11(4.87%)d1.22(52.23%) 0.000233501 - 1.867434647 Hartree
66 RY*(7)C3 s(0.81%)p2.98(2.42%)d99.99(96.77%) 0.000169226 - 2.229428660 Hartree
67 RY*(8)C3 s(6.99%)p1.42(9.91%)d11.89(83.10%) 0.000147638 - 1.861694571 Hartree
68 RY*(9)C3 s(0.66%)p1.57(1.04%)d99.99(98.30%) 0.000009845 - 2.024303439 Hartree
69 RY*(10)C3 s(94.07%)p0.02(1.71%)d0.04(4.22%) 0.000002106 - 4.082767004 Hartree
70 RY*(1)C4 s(0.50%)p99.99(93.38%)d12.20(6.12%) 0.003863111 - 0.865905789 Hartree
71 RY*(2)C4 s(7.29%)p9.95(72.54%)d2.77(20.17%) 0.003477257 - 1.127686985 Hartree
72 RY*(3)C4 s(17.10%)p0.51(8.80%)d4.33(74.10%) 0.001878348 - 1.811477289 Hartree
73 RY*(4)C4 s(2.87%)p24.13(69.21%)d9.73(27.92%) 0.000902664 - 1.060337078 Hartree
74 RY*(5)C4 s(6.44%)p3.01(19.35%)d11.53(74.21%) 0.000713157 - 1.733933260 Hartree
75 RY*(6)C4 s(61.53%)p0.17(10.21%)d0.46(28.25%) 0.000272007 - 1.565622635 Hartree
76 RY*(7)C4 s(2.35%)p5.38(12.64%)d36.14(85.00%) 0.000165936 - 2.049751443 Hartree
77 RY*(8)C4 s(14.32%)p0.61(8.76%)d5.37(76.91%) 0.000095660 - 2.107552348 Hartree
78 RY*(9)C4 s(1.84%)p1.86(3.42%)d51.50(94.74%) 0.000009582 - 2.017424333 Hartree
79 RY*(10)C4 s(85.76%)p0.02(2.12%)d0.14(12.11%) 0.000005787 - 3.932998028 Hartree
80 RY*(1)O5 s(3.93%)p23.48(92.25%)d0.97(3.82%) 0.002986559 - 1.129435102 Hartree
81 RY*(2)O5 s(19.84%)p3.43(68.13%)d0.61(12.03%) 0.002153033 - 1.149305896 Hartree
82 RY*(3)O5 s(74.40%)p0.32(23.45%)d0.03(2.14%) 0.000638854 - 1.691087873 Hartree
83 RY*(4)O5 s(0.00%)p1.00(72.89%)d0.37(27.11%) 0.000352098 - 1.795823254 Hartree
84 RY*(5)O5 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.000143586 - 2.122589760 Hartree
85 RY*(6)O5 s(0.00%)p1.00(26.93%)d2.71(73.07%) 0.000060373 - 2.139383277 Hartree
86 RY*(7)O5 s(99.21%)p0.01(0.74%)d0.00(0.05%) 0.000006130 - 3.872842135 Hartree
87 RY*(8)O5 s(1.54%)p0.60(0.92%)d63.37(97.54%) 0.000011838 - 2.041052329 Hartree
88 RY*(9)O5 s(0.11%)p32.74(3.71%)d99.99(96.18%) 0.000011394 - 1.990847240 Hartree
89 RY*(10)O5 s(0.98%)p11.18(10.99%)d89.52(88.02%) 0.000012919 - 2.208491428 Hartree
90 RY*(1)C6 s(0.50%)p99.99(93.38%)d12.20(6.12%) 0.003863111 - 0.865905789 Hartree
91 RY*(2)C6 s(7.29%)p9.95(72.54%)d2.77(20.17%) 0.003477257 - 1.127686984 Hartree
92 RY*(3)C6 s(17.10%)p0.51(8.80%)d4.33(74.10%) 0.001878348 - 1.811477289 Hartree
93 RY*(4)C6 s(2.87%)p24.13(69.21%)d9.73(27.92%) 0.000902664 - 1.060337079 Hartree
94 RY*(5)C6 s(6.44%)p3.01(19.35%)d11.53(74.21%) 0.000713157 - 1.733933260 Hartree
95 RY*(6)C6 s(61.53%)p0.17(10.21%)d0.46(28.25%) 0.000272007 - 1.565622635 Hartree
96 RY*(7)C6 s(2.35%)p5.38(12.64%)d36.14(85.00%) 0.000165936 - 2.049751443 Hartree
97 RY*(8)C6 s(14.32%)p0.61(8.76%)d5.37(76.91%) 0.000095660 - 2.107552348 Hartree
98 RY*(9)C6 s(1.84%)p1.86(3.42%)d51.50(94.74%) 0.000009582 - 2.017424333 Hartree
99 RY*(10)C6 s(85.76%)p0.02(2.12%)d0.14(12.11%) 0.000005787 - 3.932998027 Hartree
100 RY*(1)H7 s(100.00%) 0.001030505 - 0.617806663 Hartree
101 RY*(1)H8 s(100.00%) 0.003251601 - 0.662911144 Hartree
102 RY*(1)H9 s(100.00%) 0.001030505 - 0.617806663 Hartree
103 RY*(1)H10 s(100.00%) 0.003251601 - 0.662911144 Hartree
104 RY*(1)H11 s(100.00%) 0.003766248 - 0.660871037 Hartree
105 RY*(1)H12 s(100.00%) 0.001361481 - 0.627305040 Hartree
106 RY*(1)H13 s(100.00%) 0.001929689 - 0.631193658 Hartree
107 RY*(1)H14 s(100.00%) 0.003766248 - 0.660871037 Hartree
108 RY*(1)H15 s(100.00%) 0.001361481 - 0.627305040 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-N2 1, 2 1.988194161 - -0.689052757 Hartree
2 BD(1)C1-C6 3, 4 1.989638837 - -0.601075677 Hartree
3 BD(1)C1-H14 5, 6 1.987593983 - -0.493494864 Hartree
4 BD(1)C1-H15 7, 8 1.978812973 - -0.499272798 Hartree
5 BD(1)N2-C3 9, 10 1.988194161 - -0.689052757 Hartree
6 BD(1)N2-H13 11, 12 1.983130260 - -0.597016031 Hartree
7 BD(1)C3-C4 13, 14 1.989638837 - -0.601075677 Hartree
8 BD(1)C3-H11 15, 16 1.987593983 - -0.493494864 Hartree
9 BD(1)C3-H12 17, 18 1.978812973 - -0.499272798 Hartree
10 BD(1)C4-O5 19, 20 1.990356044 - -0.779985662 Hartree
11 BD(1)C4-H9 21, 22 1.982776299 - -0.502859247 Hartree
12 BD(1)C4-H10 23, 24 1.988019886 - -0.497819643 Hartree
13 BD(1)O5-C6 25, 26 1.990356044 - -0.779985661 Hartree
14 BD(1)C6-H7 27, 28 1.982776299 - -0.502859247 Hartree
15 BD(1)C6-H8 29, 30 1.988019887 - -0.497819643 Hartree
16 CR(1)C1 31 1.999342953 - -10.078857312 Hartree
17 CR(1)N2 32 1.999554031 - -14.157934397 Hartree
18 CR(1)C3 33 1.999342953 - -10.078857312 Hartree
19 CR(1)C4 34 1.999269748 - -10.105238324 Hartree
20 CR(1)O5 35 1.999813959 - -18.935015799 Hartree
21 CR(1)C6 36 1.999269748 - -10.105238324 Hartree
22 LP(1)N2 37 1.924005554 - -0.284608977 Hartree
23 LP(1)O5 38 1.967659119 - -0.551840808 Hartree
24 LP(2)O5 39 1.920240471 - -0.273504635 Hartree
25 RY*(1)C1 40 0.003812349 - 1.146074197 Hartree
26 RY*(2)C1 41 0.001675229 - 1.026815109 Hartree
27 RY*(3)C1 42 0.001365811 - 1.513819594 Hartree
28 RY*(4)C1 43 0.000705090 - 1.220454701 Hartree
29 RY*(5)C1 44 0.000439306 - 1.285586726 Hartree
30 RY*(6)C1 45 0.000233501 - 1.867434647 Hartree
31 RY*(7)C1 46 0.000169226 - 2.229428660 Hartree
32 RY*(8)C1 47 0.000147638 - 1.861694571 Hartree
33 RY*(9)C1 48 0.000009845 - 2.024303439 Hartree
34 RY*(10)C1 49 0.000002106 - 4.082767004 Hartree
35 RY*(1)N2 50 0.004941712 - 0.955550683 Hartree
36 RY*(2)N2 51 0.001508754 - 1.286653245 Hartree
37 RY*(3)N2 52 0.000672428 - 1.184461800 Hartree
38 RY*(4)N2 53 0.000544740 - 1.634675875 Hartree
39 RY*(5)N2 54 0.000211674 - 2.017489568 Hartree
40 RY*(6)N2 55 0.000068572 - 2.127701137 Hartree
41 RY*(7)N2 56 0.000056351 - 1.795227384 Hartree
42 RY*(8)N2 57 0.000006496 - 3.860544229 Hartree
43 RY*(9)N2 58 0.000009086 - 2.119264210 Hartree
44 RY*(10)N2 59 0.000006619 - 2.042613886 Hartree
45 RY*(1)C3 60 0.003812349 - 1.146074197 Hartree
46 RY*(2)C3 61 0.001675229 - 1.026815109 Hartree
47 RY*(3)C3 62 0.001365811 - 1.513819594 Hartree
48 RY*(4)C3 63 0.000705090 - 1.220454701 Hartree
49 RY*(5)C3 64 0.000439306 - 1.285586726 Hartree
50 RY*(6)C3 65 0.000233501 - 1.867434647 Hartree
51 RY*(7)C3 66 0.000169226 - 2.229428660 Hartree
52 RY*(8)C3 67 0.000147638 - 1.861694571 Hartree
53 RY*(9)C3 68 0.000009845 - 2.024303439 Hartree
54 RY*(10)C3 69 0.000002106 - 4.082767004 Hartree
55 RY*(1)C4 70 0.003863111 - 0.865905789 Hartree
56 RY*(2)C4 71 0.003477257 - 1.127686985 Hartree
57 RY*(3)C4 72 0.001878348 - 1.811477289 Hartree
58 RY*(4)C4 73 0.000902664 - 1.060337078 Hartree
59 RY*(5)C4 74 0.000713157 - 1.733933260 Hartree
60 RY*(6)C4 75 0.000272007 - 1.565622635 Hartree
61 RY*(7)C4 76 0.000165936 - 2.049751443 Hartree
62 RY*(8)C4 77 0.000095660 - 2.107552348 Hartree
63 RY*(9)C4 78 0.000009582 - 2.017424333 Hartree
64 RY*(10)C4 79 0.000005787 - 3.932998028 Hartree
65 RY*(1)O5 80 0.002986559 - 1.129435102 Hartree
66 RY*(2)O5 81 0.002153033 - 1.149305896 Hartree
67 RY*(3)O5 82 0.000638854 - 1.691087873 Hartree
68 RY*(4)O5 83 0.000352098 - 1.795823254 Hartree
69 RY*(5)O5 84 0.000143586 - 2.122589760 Hartree
70 RY*(6)O5 85 0.000060373 - 2.139383277 Hartree
71 RY*(7)O5 86 0.000006130 - 3.872842135 Hartree
72 RY*(8)O5 87 0.000011838 - 2.041052329 Hartree
73 RY*(9)O5 88 0.000011394 - 1.990847240 Hartree
74 RY*(10)O5 89 0.000012919 - 2.208491428 Hartree
75 RY*(1)C6 90 0.003863111 - 0.865905789 Hartree
76 RY*(2)C6 91 0.003477257 - 1.127686984 Hartree
77 RY*(3)C6 92 0.001878348 - 1.811477289 Hartree
78 RY*(4)C6 93 0.000902664 - 1.060337079 Hartree
79 RY*(5)C6 94 0.000713157 - 1.733933260 Hartree
80 RY*(6)C6 95 0.000272007 - 1.565622635 Hartree
81 RY*(7)C6 96 0.000165936 - 2.049751443 Hartree
82 RY*(8)C6 97 0.000095660 - 2.107552348 Hartree
83 RY*(9)C6 98 0.000009582 - 2.017424333 Hartree
84 RY*(10)C6 99 0.000005787 - 3.932998027 Hartree
85 RY*(1)H7 100 0.001030505 - 0.617806663 Hartree
86 RY*(1)H8 101 0.003251601 - 0.662911144 Hartree
87 RY*(1)H9 102 0.001030505 - 0.617806663 Hartree
88 RY*(1)H10 103 0.003251601 - 0.662911144 Hartree
89 RY*(1)H11 104 0.003766248 - 0.660871037 Hartree
90 RY*(1)H12 105 0.001361481 - 0.627305040 Hartree
91 RY*(1)H13 106 0.001929689 - 0.631193658 Hartree
92 RY*(1)H14 107 0.003766248 - 0.660871037 Hartree
93 RY*(1)H15 108 0.001361481 - 0.627305040 Hartree
94 BD*(1)C1-N2 0.016554997 - 0.366048077 Hartree
95 BD*(1)C1-C6 0.028277065 - 0.388568830 Hartree
96 BD*(1)C1-H14 0.033931052 - 0.437574061 Hartree
97 BD*(1)C1-H15 0.012803997 - 0.458438707 Hartree
98 BD*(1)N2-C3 0.016554997 - 0.366048077 Hartree
99 BD*(1)N2-H13 0.011797687 - 0.470268245 Hartree
100 BD*(1)C3-C4 0.028277065 - 0.388568830 Hartree
101 BD*(1)C3-H11 0.033931052 - 0.437574061 Hartree
102 BD*(1)C3-H12 0.012803997 - 0.458438707 Hartree
103 BD*(1)C4-O5 0.020102333 - 0.316205340 Hartree
104 BD*(1)C4-H9 0.013473479 - 0.470267824 Hartree
105 BD*(1)C4-H10 0.030231752 - 0.445914015 Hartree
106 BD*(1)O5-C6 0.020102333 - 0.316205340 Hartree
107 BD*(1)C6-H7 0.013473479 - 0.470267824 Hartree
108 BD*(1)C6-H8 0.030231752 - 0.445914016 Hartree

Quote

Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir