WebMO Job Summary

557256: C6H9OCl 2-chlorocyclohexanone enol in water, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H9ClO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -769.473475371 Hartree
Dipole Moment 2.0664 Debye
Server batch (570319)
CPU time 261.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.6089373 0.08702478099
b 1.3876558 0.04628721514
c 0.9414358 0.03140291808

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.55126 Ha
2 - 2 - -19.18223 Ha
3 - 2 - -10.25386 Ha
4 - 2 - -10.2317 Ha
5 - 2 - -10.19563 Ha
6 - 2 - -10.19389 Ha
7 - 2 - -10.18558 Ha
8 - 2 - -10.18522 Ha
9 - 2 - -9.46739 Ha
10 - 2 - -7.23074 Ha
11 - 2 - -7.22201 Ha
12 - 2 - -7.22172 Ha
13 - 2 - -1.063 Ha
14 - 2 - -0.87053 Ha
15 - 2 - -0.82057 Ha
16 - 2 - -0.74688 Ha
17 - 2 - -0.72574 Ha
18 - 2 - -0.63403 Ha
19 - 2 - -0.61091 Ha
20 - 2 - -0.55638 Ha
21 - 2 - -0.4957 Ha
22 - 2 - -0.476 Ha
23 - 2 - -0.45783 Ha
24 - 2 - -0.43559 Ha
25 - 2 - -0.41532 Ha
26 - 2 - -0.40876 Ha
27 - 2 - -0.39583 Ha
28 - 2 - -0.37491 Ha
29 - 2 - -0.35846 Ha
30 - 2 - -0.34381 Ha
31 - 2 - -0.3419 Ha
32 - 2 - -0.32642 Ha
33 - 2 - -0.32352 Ha
34 - 2 - -0.3118 Ha
35 - 2 - -0.21803 Ha
36 - 0 - 0.02741 Ha
37 - 0 - 0.03188 Ha
38 - 0 - 0.09497 Ha
39 - 0 - 0.10066 Ha
40 - 0 - 0.12702 Ha
41 - 0 - 0.13288 Ha
42 - 0 - 0.16672 Ha
43 - 0 - 0.17021 Ha
44 - 0 - 0.1714 Ha
45 - 0 - 0.19137 Ha
46 - 0 - 0.19644 Ha
47 - 0 - 0.20015 Ha
48 - 0 - 0.22139 Ha
49 - 0 - 0.24385 Ha
50 - 0 - 0.25602 Ha
51 - 0 - 0.28481 Ha
52 - 0 - 0.33067 Ha
53 - 0 - 0.39426 Ha
54 - 0 - 0.40162 Ha
55 - 0 - 0.43557 Ha
56 - 0 - 0.44611 Ha
57 - 0 - 0.49776 Ha
58 - 0 - 0.51292 Ha
59 - 0 - 0.5314 Ha
60 - 0 - 0.53585 Ha
61 - 0 - 0.56142 Ha
62 - 0 - 0.58232 Ha
63 - 0 - 0.59116 Ha
64 - 0 - 0.62828 Ha
65 - 0 - 0.6438 Ha
66 - 0 - 0.65205 Ha
67 - 0 - 0.66262 Ha
68 - 0 - 0.67869 Ha
69 - 0 - 0.69366 Ha
70 - 0 - 0.73326 Ha
71 - 0 - 0.75554 Ha
72 - 0 - 0.79494 Ha
73 - 0 - 0.80054 Ha
74 - 0 - 0.83434 Ha
75 - 0 - 0.84905 Ha
76 - 0 - 0.85938 Ha
77 - 0 - 0.86327 Ha
78 - 0 - 0.86961 Ha
79 - 0 - 0.88043 Ha
80 - 0 - 0.89267 Ha
81 - 0 - 0.91759 Ha
82 - 0 - 0.93579 Ha
83 - 0 - 0.94396 Ha
84 - 0 - 0.95653 Ha
85 - 0 - 0.95793 Ha
86 - 0 - 0.99101 Ha
87 - 0 - 1.01017 Ha
88 - 0 - 1.03128 Ha
89 - 0 - 1.05064 Ha
90 - 0 - 1.05285 Ha
91 - 0 - 1.14545 Ha
92 - 0 - 1.16126 Ha
93 - 0 - 1.2174 Ha
94 - 0 - 1.2439 Ha
95 - 0 - 1.33995 Ha
96 - 0 - 1.36449 Ha
97 - 0 - 1.44281 Ha
98 - 0 - 1.50711 Ha
99 - 0 - 1.52488 Ha
100 - 0 - 1.55939 Ha
101 - 0 - 1.64354 Ha
102 - 0 - 1.67212 Ha
103 - 0 - 1.72123 Ha
104 - 0 - 1.72876 Ha
105 - 0 - 1.77226 Ha
106 - 0 - 1.82139 Ha
107 - 0 - 1.85057 Ha
108 - 0 - 1.8606 Ha
109 - 0 - 1.89081 Ha
110 - 0 - 1.91829 Ha
111 - 0 - 1.92256 Ha
112 - 0 - 1.95038 Ha
113 - 0 - 1.97438 Ha
114 - 0 - 1.98282 Ha
115 - 0 - 2.03115 Ha
116 - 0 - 2.14183 Ha
117 - 0 - 2.16605 Ha
118 - 0 - 2.21159 Ha
119 - 0 - 2.23987 Ha
120 - 0 - 2.34297 Ha
121 - 0 - 2.36256 Ha
122 - 0 - 2.37466 Ha
123 - 0 - 2.39702 Ha
124 - 0 - 2.40937 Ha
125 - 0 - 2.45504 Ha
126 - 0 - 2.47922 Ha
127 - 0 - 2.53177 Ha
128 - 0 - 2.57269 Ha
129 - 0 - 2.58546 Ha
130 - 0 - 2.68288 Ha
131 - 0 - 2.70857 Ha
132 - 0 - 2.82751 Ha
133 - 0 - 2.98233 Ha
134 - 0 - 3.06877 Ha
135 - 0 - 3.9369 Ha
136 - 0 - 4.07877 Ha
137 - 0 - 4.17859 Ha
138 - 0 - 4.26424 Ha
139 - 0 - 4.30858 Ha
140 - 0 - 4.43855 Ha
141 - 0 - 4.49438 Ha
142 - 0 - 4.63194 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.49951  
2 C 0.32482  
3 C -0.13200  
4 C -0.48973  
5 C -0.45748  
6 C -0.46251  
7 H 0.23711  
8 H 0.24977  
9 H 0.23673  
10 H 0.25005  
11 H 0.25733  
12 H 0.24759  
13 Cl -0.07313  
14 O -0.70919  
15 H 0.50469  
16 H 0.25439  
17 H 0.26105  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994013 - -10.193852083 Hartree
2 C1 Val(2s) 1.046618570 - -0.165970875 Hartree
3 C1 Ryd(3s) 0.000582304 - 1.462714232 Hartree
4 C1 Ryd(4s) 0.000041458 - 4.328256937 Hartree
5 C1 Val(2p) 1.035747351 - -0.054075668 Hartree
6 C1 Ryd(3p) 0.001775300 - 0.628261568 Hartree
7 C1 Val(2p) 1.160219707 - -0.072350768 Hartree
8 C1 Ryd(3p) 0.003356695 - 0.697024855 Hartree
9 C1 Val(2p) 1.244902631 - -0.089346046 Hartree
10 C1 Ryd(3p) 0.002099660 - 0.811463133 Hartree
11 C1 Ryd(3d) 0.000441714 - 2.162277905 Hartree
12 C1 Ryd(3d) 0.000475580 - 1.921673163 Hartree
13 C1 Ryd(3d) 0.001264971 - 2.137897164 Hartree
14 C1 Ryd(3d) 0.000939587 - 2.194101888 Hartree
15 C1 Ryd(3d) 0.001048067 - 2.125803307 Hartree
16 C2 Cor(1s) 1.999995959 - -10.253815156 Hartree
17 C2 Val(2s) 0.837358046 - -0.081350710 Hartree
18 C2 Ryd(3s) 0.001581592 - 1.024422793 Hartree
19 C2 Ryd(4s) 0.000150559 - 4.152022312 Hartree
20 C2 Val(2p) 0.947864800 - -0.023878789 Hartree
21 C2 Ryd(3p) 0.004141845 - 0.905049379 Hartree
22 C2 Val(2p) 0.894696473 - 0.004047524 Hartree
23 C2 Ryd(3p) 0.007569495 - 0.830951253 Hartree
24 C2 Val(2p) 0.973710241 - -0.112964344 Hartree
25 C2 Ryd(3p) 0.001562922 - 0.649154344 Hartree
26 C2 Ryd(3d) 0.001563624 - 2.382767042 Hartree
27 C2 Ryd(3d) 0.000694077 - 1.913405796 Hartree
28 C2 Ryd(3d) 0.002170943 - 1.995269695 Hartree
29 C2 Ryd(3d) 0.001481494 - 2.431249781 Hartree
30 C2 Ryd(3d) 0.000635502 - 2.258804985 Hartree
31 C3 Cor(1s) 1.999996249 - -10.231673192 Hartree
32 C3 Val(2s) 0.938873741 - -0.144051629 Hartree
33 C3 Ryd(3s) 0.000776918 - 1.044210736 Hartree
34 C3 Ryd(4s) 0.000098051 - 4.209945458 Hartree
35 C3 Val(2p) 0.871579039 - -0.095015891 Hartree
36 C3 Ryd(3p) 0.004725518 - 1.004452553 Hartree
37 C3 Val(2p) 1.097556495 - -0.032202535 Hartree
38 C3 Ryd(3p) 0.005194678 - 0.805560618 Hartree
39 C3 Val(2p) 1.205515827 - -0.135090555 Hartree
40 C3 Ryd(3p) 0.002050082 - 0.663401562 Hartree
41 C3 Ryd(3d) 0.000971655 - 2.329235220 Hartree
42 C3 Ryd(3d) 0.000702768 - 1.798916248 Hartree
43 C3 Ryd(3d) 0.000982393 - 1.972175065 Hartree
44 C3 Ryd(3d) 0.001855665 - 2.257367000 Hartree
45 C3 Ryd(3d) 0.001118191 - 2.137071971 Hartree
46 C4 Cor(1s) 1.999994009 - -10.195586154 Hartree
47 C4 Val(2s) 1.040433563 - -0.161296823 Hartree
48 C4 Ryd(3s) 0.000866925 - 1.441278872 Hartree
49 C4 Ryd(4s) 0.000039243 - 4.326347527 Hartree
50 C4 Val(2p) 1.059759955 - -0.056270662 Hartree
51 C4 Ryd(3p) 0.003158582 - 0.673092668 Hartree
52 C4 Val(2p) 1.131168935 - -0.068125502 Hartree
53 C4 Ryd(3p) 0.001844587 - 0.622902060 Hartree
54 C4 Val(2p) 1.245682362 - -0.087358336 Hartree
55 C4 Ryd(3p) 0.002518458 - 0.815005389 Hartree
56 C4 Ryd(3d) 0.000878322 - 2.181075241 Hartree
57 C4 Ryd(3d) 0.000551712 - 1.946900451 Hartree
58 C4 Ryd(3d) 0.001335361 - 2.108751484 Hartree
59 C4 Ryd(3d) 0.000466934 - 2.147807387 Hartree
60 C4 Ryd(3d) 0.001026734 - 2.124307733 Hartree
61 C5 Cor(1s) 1.999994176 - -10.185498634 Hartree
62 C5 Val(2s) 1.040669571 - -0.161045691 Hartree
63 C5 Ryd(3s) 0.000519816 - 1.441975963 Hartree
64 C5 Ryd(4s) 0.000039547 - 4.290512522 Hartree
65 C5 Val(2p) 1.066572500 - -0.051339424 Hartree
66 C5 Ryd(3p) 0.002016175 - 0.676031304 Hartree
67 C5 Val(2p) 1.138438457 - -0.061265627 Hartree
68 C5 Ryd(3p) 0.003087002 - 0.761555949 Hartree
69 C5 Val(2p) 1.199922885 - -0.072331997 Hartree
70 C5 Ryd(3p) 0.002156927 - 0.748235961 Hartree
71 C5 Ryd(3d) 0.001002568 - 2.131345546 Hartree
72 C5 Ryd(3d) 0.000341972 - 1.955360096 Hartree
73 C5 Ryd(3d) 0.000535541 - 2.042739385 Hartree
74 C5 Ryd(3d) 0.000656049 - 2.133333945 Hartree
75 C5 Ryd(3d) 0.001527743 - 2.201311599 Hartree
76 C6 Cor(1s) 1.999994177 - -10.185214024 Hartree
77 C6 Val(2s) 1.040161558 - -0.160445980 Hartree
78 C6 Ryd(3s) 0.000541665 - 1.432889948 Hartree
79 C6 Ryd(4s) 0.000039130 - 4.297070868 Hartree
80 C6 Val(2p) 1.187856326 - -0.071196299 Hartree
81 C6 Ryd(3p) 0.003538889 - 0.801837526 Hartree
82 C6 Val(2p) 1.024799856 - -0.042159054 Hartree
83 C6 Ryd(3p) 0.001613803 - 0.638039906 Hartree
84 C6 Val(2p) 1.197720519 - -0.072012846 Hartree
85 C6 Ryd(3p) 0.002181096 - 0.743388640 Hartree
86 C6 Ryd(3d) 0.000682425 - 2.134670751 Hartree
87 C6 Ryd(3d) 0.000340154 - 1.945990979 Hartree
88 C6 Ryd(3d) 0.000514002 - 2.059005041 Hartree
89 C6 Ryd(3d) 0.000993075 - 2.132762589 Hartree
90 C6 Ryd(3d) 0.001529295 - 2.202110408 Hartree
91 H7 Val(1s) 0.761292306 - 0.106635802 Hartree
92 H7 Ryd(2s) 0.001595122 - 0.673439713 Hartree
93 H8 Val(1s) 0.749084956 - 0.115780781 Hartree
94 H8 Ryd(2s) 0.001147140 - 0.655004008 Hartree
95 H9 Val(1s) 0.761632563 - 0.106622617 Hartree
96 H9 Ryd(2s) 0.001635476 - 0.674292858 Hartree
97 H10 Val(1s) 0.748811944 - 0.115833724 Hartree
98 H10 Ryd(2s) 0.001137096 - 0.654994661 Hartree
99 H11 Val(1s) 0.741077096 - 0.108300566 Hartree
100 H11 Ryd(2s) 0.001590080 - 0.662647926 Hartree
101 H12 Val(1s) 0.750506454 - 0.103359047 Hartree
102 H12 Ryd(2s) 0.001905554 - 0.671325956 Hartree
103 Cl13 Cor(1s) 1.999999990 - -101.491171687 Hartree
104 Cl13 Cor(2s) 1.999994799 - -9.527217553 Hartree
105 Cl13 Val(3s) 1.848327646 - -0.722759039 Hartree
106 Cl13 Ryd(4s) 0.002262793 - 0.633732771 Hartree
107 Cl13 Ryd(5s) 0.000002140 - 4.246369473 Hartree
108 Cl13 Cor(2p) 1.999986223 - -7.230479997 Hartree
109 Cl13 Val(3p) 1.305547232 - -0.267967015 Hartree
110 Cl13 Ryd(4p) 0.003304996 - 0.447311657 Hartree
111 Cl13 Cor(2p) 1.999991681 - -7.222160616 Hartree
112 Cl13 Val(3p) 1.947137946 - -0.319144201 Hartree
113 Cl13 Ryd(4p) 0.001420133 - 0.522414936 Hartree
114 Cl13 Cor(2p) 1.999998309 - -7.221704643 Hartree
115 Cl13 Val(3p) 1.953162096 - -0.317789952 Hartree
116 Cl13 Ryd(4p) 0.002366706 - 0.476674839 Hartree
117 Cl13 Ryd(3d) 0.001399692 - 1.108202798 Hartree
118 Cl13 Ryd(3d) 0.002597678 - 0.940369839 Hartree
119 Cl13 Ryd(3d) 0.000136580 - 0.869582193 Hartree
120 Cl13 Ryd(3d) 0.004030546 - 1.120775209 Hartree
121 Cl13 Ryd(3d) 0.001464372 - 0.962592982 Hartree
122 O14 Cor(1s) 1.999997631 - -19.182178013 Hartree
123 O14 Val(2s) 1.662279064 - -0.737122053 Hartree
124 O14 Ryd(3s) 0.000438984 - 2.056318908 Hartree
125 O14 Ryd(4s) 0.000043120 - 3.535855116 Hartree
126 O14 Val(2p) 1.496097618 - -0.301314070 Hartree
127 O14 Ryd(3p) 0.001440749 - 1.310962680 Hartree
128 O14 Val(2p) 1.673624199 - -0.322826420 Hartree
129 O14 Ryd(3p) 0.001643906 - 1.089734417 Hartree
130 O14 Val(2p) 1.863145340 - -0.315447916 Hartree
131 O14 Ryd(3p) 0.001543304 - 0.972401800 Hartree
132 O14 Ryd(3d) 0.002678959 - 2.374355591 Hartree
133 O14 Ryd(3d) 0.000142141 - 1.786992592 Hartree
134 O14 Ryd(3d) 0.002183730 - 1.900486457 Hartree
135 O14 Ryd(3d) 0.002130635 - 2.234789685 Hartree
136 O14 Ryd(3d) 0.001798075 - 2.150648628 Hartree
137 H15 Val(1s) 0.493232637 - 0.140858020 Hartree
138 H15 Ryd(2s) 0.002073342 - 0.691944544 Hartree
139 H16 Val(1s) 0.743869261 - 0.101817825 Hartree
140 H16 Ryd(2s) 0.001741467 - 0.671675173 Hartree
141 H17 Val(1s) 0.737236952 - 0.107418330 Hartree
142 H17 Ryd(2s) 0.001716510 - 0.661550078 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994013 - -10.193852083 Hartree
2 CR(1)C2 s(100.00%) 1.999995959 - -10.253815156 Hartree
3 CR(1)C3 s(100.00%) 1.999996249 - -10.231673192 Hartree
4 CR(1)C4 s(100.00%) 1.999994009 - -10.195586154 Hartree
5 CR(1)C5 s(100.00%) 1.999994176 - -10.185498634 Hartree
6 CR(1)C6 s(100.00%) 1.999994177 - -10.185214024 Hartree
7 CR(1)Cl13 s(100.00%) 1.999999990 - -101.491171687 Hartree
8 CR(2)Cl13 s(100.00%) 1.999994799 - -9.527217553 Hartree
9 CR(3)Cl13 s(0.00%)p1.00(100.00%) 1.999986223 - -7.230479997 Hartree
10 CR(4)Cl13 s(0.00%)p1.00(100.00%) 1.999991681 - -7.222160616 Hartree
11 CR(5)Cl13 s(0.00%)p1.00(100.00%) 1.999998309 - -7.221704643 Hartree
12 CR(1)O14 s(100.00%) 1.999997631 - -19.182178013 Hartree
13 LP(1)Cl13 s(82.23%)p0.22(17.76%)d0.00(0.01%) 1.994523541 - -0.686921018 Hartree
14 LP(2)Cl13 s(0.44%)p99.99(99.54%)d0.04(0.02%) 1.962406170 - -0.322076224 Hartree
15 LP(3)Cl13 s(0.02%)p99.99(99.97%)d0.97(0.02%) 1.954267318 - -0.318196497 Hartree
16 LP(1)O14 s(44.13%)p1.26(55.80%)d0.00(0.07%) 1.978454432 - -0.515791710 Hartree
17 LP(2)O14 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.866104884 - -0.317264855 Hartree
18 BD(1)C1(C2) 1s(26.29%)p2.80(73.64%)d0.00(0.06%) 0.986237424 - -0.062312179 Hartree
19 BD(1)C2(C1) 2s(33.94%)p1.94(66.01%)d0.00(0.05%) 1.006505040 - -0.067367127 Hartree
20 BD(1)C1(C6) 1s(27.96%)p2.57(71.99%)d0.00(0.05%) 1.014132863 - -0.066208061 Hartree
21 BD(1)C6(C1) 6s(26.45%)p2.78(73.49%)d0.00(0.06%) 0.978005048 - -0.056695365 Hartree
22 BD(1)C1(H16) 1s(22.67%)p3.41(77.24%)d0.00(0.08%) 1.243302147 - -0.119062819 Hartree
23 BD(1)H16(C1) 16s(100.00%) 0.743859937 - 0.103900388 Hartree
24 BD(1)C1(H17) 1s(23.06%)p3.33(76.86%)d0.00(0.08%) 1.248530265 - -0.117200020 Hartree
25 BD(1)H17(C1) 17s(100.00%) 0.737230309 - 0.109186466 Hartree
26 BD(1)C2(C3) 2s(40.47%)p1.47(59.47%)d0.00(0.06%) 1.008334797 - -0.002264101 Hartree
27 BD(1)C3(C2) 3s(41.34%)p1.42(58.59%)d0.00(0.07%) 1.011752222 - -0.004145089 Hartree
28 BD(2)C2(C3) 2s(0.00%)p1.00(99.89%)d0.00(0.11%) 0.974170209 - -0.112148568 Hartree
29 BD(2)C3(C2) 3s(0.01%)p1.00(99.93%)d0.00(0.06%) 1.206361333 - -0.134297736 Hartree
30 BD(1)C2(O14) 2s(25.36%)p2.94(74.46%)d0.01(0.18%) 0.670201932 - -0.018423383 Hartree
31 BD(1)O14(C2) 14s(34.14%)p1.92(65.71%)d0.00(0.14%) 1.346293885 - -0.420828786 Hartree
32 BD(1)C3(C4) 3s(38.24%)p1.61(61.71%)d0.00(0.04%) 1.028847466 - -0.079064484 Hartree
33 BD(1)C4(C3) 4s(26.68%)p2.75(73.26%)d0.00(0.06%) 0.975661136 - -0.054161729 Hartree
34 BD(1)C3(Cl13) 3s(20.33%)p3.91(79.46%)d0.01(0.21%) 0.870568375 - -0.175718018 Hartree
35 BD(1)Cl13(C3) 13s(17.44%)p4.71(82.10%)d0.03(0.46%) 1.154566618 - -0.284550077 Hartree
36 BD(1)C4(C5) 4s(27.40%)p2.65(72.56%)d0.00(0.05%) 1.013028799 - -0.067019769 Hartree
37 BD(1)C5(C4) 5s(26.43%)p2.78(73.52%)d0.00(0.05%) 0.974427479 - -0.057141862 Hartree
38 BD(1)C4(H11) 4s(23.09%)p3.33(76.83%)d0.00(0.08%) 1.249069628 - -0.115964486 Hartree
39 BD(1)H11(C4) 11s(100.00%) 0.741070203 - 0.110093971 Hartree
40 BD(1)C4(H12) 4s(22.84%)p3.37(77.08%)d0.00(0.08%) 1.244367598 - -0.117174766 Hartree
41 BD(1)H12(C4) 12s(100.00%) 0.750492890 - 0.105851887 Hartree
42 BD(1)C5(C6) 5s(27.15%)p2.68(72.80%)d0.00(0.05%) 0.999876057 - -0.058892364 Hartree
43 BD(1)C6(C5) 6s(27.09%)p2.69(72.86%)d0.00(0.05%) 1.000602347 - -0.058832079 Hartree
44 BD(1)C5(H9) 5s(22.83%)p3.38(77.08%)d0.00(0.09%) 1.234671747 - -0.107407439 Hartree
45 BD(1)H9(C5) 9s(100.00%) 0.761626588 - 0.108262127 Hartree
46 BD(1)C5(H10) 5s(23.54%)p3.24(76.38%)d0.00(0.08%) 1.242169097 - -0.106136837 Hartree
47 BD(1)H10(C5) 10s(100.00%) 0.748809922 - 0.116799733 Hartree
48 BD(1)C6(H7) 6s(22.82%)p3.38(77.09%)d0.00(0.09%) 1.234777400 - -0.107544566 Hartree
49 BD(1)H7(C6) 7s(100.00%) 0.761286560 - 0.108243493 Hartree
50 BD(1)C6(H8) 6s(23.58%)p3.24(76.34%)d0.00(0.08%) 1.242716695 - -0.106186857 Hartree
51 BD(1)H8(C6) 8s(100.00%) 0.749082973 - 0.116737864 Hartree
52 BD(1)O14(H15) 14s(21.68%)p3.60(78.11%)d0.01(0.20%) 1.515132479 - -0.423151732 Hartree
53 BD(1)H15(O14) 15s(100.00%) 0.493180941 - 0.147711308 Hartree
54 RY(1)C1 s(0.28%)p99.99(94.61%)d18.03(5.11%) 0.003607307 - 0.870335895 Hartree
55 RY(2)C1 s(3.97%)p20.80(82.64%)d3.37(13.39%) 0.001838419 - 1.019167745 Hartree
56 RY(3)C1 s(1.25%)p62.31(77.76%)d16.82(20.99%) 0.001041512 - 0.970812453 Hartree
57 RY(4)C1 s(27.16%)p0.05(1.34%)d2.63(71.50%) 0.000395941 - 1.878206205 Hartree
58 RY(5)C1 s(60.87%)p0.05(3.14%)d0.59(36.00%) 0.000275558 - 1.766802523 Hartree
59 RY(6)C1 s(0.59%)p9.53(5.63%)d99.99(93.78%) 0.000090068 - 2.108775480 Hartree
60 RY(7)C1 s(4.85%)p1.48(7.20%)d18.15(87.96%) 0.000029650 - 2.085612870 Hartree
61 RY(8)C1 s(58.61%)p0.18(10.63%)d0.52(30.76%) 0.000020924 - 3.140046068 Hartree
62 RY(9)C1 s(4.20%)p0.79(3.34%)d22.01(92.46%) 0.000007318 - 1.964057224 Hartree
63 RY(10)C1 s(38.24%)p0.37(13.98%)d1.25(47.78%) 0.000004197 - 2.648697410 Hartree
64 RY(1)C2 s(3.30%)p28.55(94.33%)d0.71(2.36%) 0.006059697 - 0.847647963 Hartree
65 RY(2)C2 s(1.46%)p60.58(88.23%)d7.08(10.31%) 0.003646587 - 1.068368675 Hartree
66 RY(3)C2 s(0.22%)p64.10(14.24%)d99.99(85.54%) 0.002333675 - 1.783480494 Hartree
67 RY(4)C2 s(8.93%)p6.59(58.79%)d3.62(32.28%) 0.001678496 - 1.116585227 Hartree
68 RY(5)C2 s(27.18%)p0.46(12.37%)d2.22(60.44%) 0.001092475 - 1.813780785 Hartree
69 RY(6)C2 s(38.85%)p0.09(3.67%)d1.48(57.48%) 0.000587807 - 1.797906945 Hartree
70 RY(7)C2 s(27.13%)p0.26(7.10%)d2.42(65.77%) 0.000411749 - 2.094325692 Hartree
71 RY(8)C2 s(16.29%)p1.04(16.99%)d4.10(66.72%) 0.000087442 - 2.054700714 Hartree
72 RY(9)C2 s(75.18%)p0.06(4.43%)d0.27(20.38%) 0.000067150 - 3.607894520 Hartree
73 RY(10)C2 s(1.69%)p0.01(0.02%)d58.24(98.30%) 0.000004559 - 2.344463225 Hartree
74 RY(1)C3 s(1.58%)p59.48(94.00%)d2.80(4.42%) 0.005990810 - 0.972057236 Hartree
75 RY(2)C3 s(0.19%)p99.99(93.74%)d31.89(6.07%) 0.003891223 - 0.976015793 Hartree
76 RY(3)C3 s(1.17%)p70.93(83.31%)d13.21(15.52%) 0.002303543 - 0.824964848 Hartree
77 RY(4)C3 s(11.54%)p0.09(1.04%)d7.58(87.42%) 0.000793609 - 1.772324880 Hartree
78 RY(5)C3 s(48.81%)p0.04(2.01%)d1.01(49.18%) 0.000646512 - 1.544122974 Hartree
79 RY(6)C3 s(0.10%)p62.40(6.12%)d99.99(93.79%) 0.000441036 - 2.127945867 Hartree
80 RY(7)C3 s(37.82%)p0.15(5.55%)d1.50(56.63%) 0.000287472 - 1.882926401 Hartree
81 RY(8)C3 s(0.68%)p20.28(13.86%)d99.99(85.45%) 0.000081961 - 1.745181115 Hartree
82 RY(9)C3 s(95.83%)p0.01(0.66%)d0.04(3.51%) 0.000029487 - 4.052868598 Hartree
83 RY(10)C3 s(2.36%)p0.01(0.03%)d41.36(97.61%) 0.000005971 - 2.310793435 Hartree
84 RY(1)C4 s(0.06%)p99.99(93.51%)d99.99(6.43%) 0.003379786 - 0.924757713 Hartree
85 RY(2)C4 s(4.73%)p17.60(83.27%)d2.54(12.00%) 0.002156434 - 0.966734162 Hartree
86 RY(3)C4 s(5.90%)p12.66(74.65%)d3.30(19.45%) 0.001083575 - 0.955032890 Hartree
87 RY(4)C4 s(51.18%)p0.10(4.93%)d0.86(43.88%) 0.000501274 - 1.716171350 Hartree
88 RY(5)C4 s(28.46%)p0.24(6.87%)d2.27(64.67%) 0.000308272 - 1.754670789 Hartree
89 RY(6)C4 s(0.80%)p4.23(3.38%)d99.99(95.82%) 0.000103968 - 2.158588772 Hartree
90 RY(7)C4 s(43.55%)p0.28(12.00%)d1.02(44.45%) 0.000036093 - 2.898497421 Hartree
91 RY(8)C4 s(7.86%)p1.11(8.68%)d10.62(83.46%) 0.000022387 - 2.120825169 Hartree
92 RY(9)C4 s(28.40%)p0.37(10.39%)d2.16(61.22%) 0.000008129 - 2.208366269 Hartree
93 RY(10)C4 s(29.07%)p0.09(2.58%)d2.35(68.35%) 0.000004595 - 2.665093704 Hartree
94 RY(1)C5 s(2.43%)p37.31(90.56%)d2.89(7.01%) 0.003679046 - 1.101779837 Hartree
95 RY(2)C5 s(2.46%)p30.27(74.48%)d9.37(23.06%) 0.001291031 - 1.000467011 Hartree
96 RY(3)C5 s(1.24%)p72.05(89.03%)d7.88(9.74%) 0.000692243 - 0.804369544 Hartree
97 RY(4)C5 s(70.73%)p0.07(5.28%)d0.34(23.99%) 0.000287771 - 1.744082656 Hartree
98 RY(5)C5 s(3.50%)p0.57(2.00%)d27.00(94.50%) 0.000192990 - 1.896292162 Hartree
99 RY(6)C5 s(11.29%)p0.70(7.91%)d7.15(80.80%) 0.000098201 - 2.218662319 Hartree
100 RY(7)C5 s(7.69%)p1.81(13.90%)d10.20(78.41%) 0.000081738 - 2.117609416 Hartree
101 RY(8)C5 s(14.79%)p0.68(10.09%)d5.08(75.12%) 0.000009927 - 2.001353230 Hartree
102 RY(9)C5 s(8.26%)p0.33(2.74%)d10.77(89.00%) 0.000008287 - 1.875547570 Hartree
103 RY(10)C5 s(77.66%)p0.05(4.24%)d0.23(18.09%) 0.000001138 - 3.605834289 Hartree
104 RY(1)C6 s(2.18%)p41.73(90.77%)d3.24(7.05%) 0.003653431 - 1.099910602 Hartree
105 RY(2)C6 s(2.05%)p37.20(76.24%)d10.60(21.72%) 0.001313316 - 0.980833258 Hartree
106 RY(3)C6 s(1.66%)p53.67(88.89%)d5.71(9.45%) 0.000734446 - 0.802028811 Hartree
107 RY(4)C6 s(72.48%)p0.08(6.08%)d0.30(21.43%) 0.000324052 - 1.688012940 Hartree
108 RY(5)C6 s(0.56%)p3.05(1.72%)d99.99(97.71%) 0.000189513 - 1.894323920 Hartree
109 RY(6)C6 s(14.69%)p0.55(8.01%)d5.26(77.30%) 0.000090584 - 2.261235602 Hartree
110 RY(7)C6 s(6.82%)p1.89(12.89%)d11.76(80.28%) 0.000087002 - 2.126400865 Hartree
111 RY(8)C6 s(22.50%)p0.43(9.65%)d3.01(67.84%) 0.000010900 - 2.009851426 Hartree
112 RY(9)C6 s(4.43%)p0.18(0.78%)d21.41(94.80%) 0.000005891 - 1.997297002 Hartree
113 RY(10)C6 s(72.68%)p0.07(5.19%)d0.30(22.14%) 0.000001168 - 3.511316919 Hartree
114 RY(1)H7 s(100.00%) 0.001600868 - 0.671832021 Hartree
115 RY(1)H8 s(100.00%) 0.001149124 - 0.654046925 Hartree
116 RY(1)H9 s(100.00%) 0.001641451 - 0.672653348 Hartree
117 RY(1)H10 s(100.00%) 0.001139118 - 0.654028652 Hartree
118 RY(1)H11 s(100.00%) 0.001596973 - 0.660854521 Hartree
119 RY(1)H12 s(100.00%) 0.001919118 - 0.668833116 Hartree
120 RY(1)Cl13 s(0.03%)p99.99(43.75%)d99.99(56.21%) 0.004228333 - 0.667426172 Hartree
121 RY(2)Cl13 s(0.00%)p1.00(56.30%)d0.78(43.70%) 0.001819940 - 0.686259209 Hartree
122 RY(3)Cl13 s(20.70%)p2.43(50.23%)d1.40(29.07%) 0.001119988 - 0.554134862 Hartree
123 RY(4)Cl13 s(13.02%)p1.64(21.34%)d5.04(65.64%) 0.000102428 - 0.824691246 Hartree
124 RY(5)Cl13 s(0.76%)p65.58(50.07%)d64.39(49.16%) 0.000054878 - 0.766539191 Hartree
125 RY(6)Cl13 s(30.37%)p0.26(7.96%)d2.03(61.68%) 0.000031361 - 1.086820132 Hartree
126 RY(7)Cl13 s(1.84%)p4.05(7.46%)d49.23(90.70%) 0.000024336 - 0.869013145 Hartree
127 RY(8)Cl13 s(22.92%)p1.24(28.31%)d2.13(48.77%) 0.000012361 - 0.874008320 Hartree
128 RY(9)Cl13 s(11.97%)p2.91(34.83%)d4.44(53.20%) 0.000002989 - 0.819063243 Hartree
129 RY(10)Cl13 s(98.25%)p0.00(0.38%)d0.01(1.37%) 0.000000296 - 4.164154785 Hartree
130 RY(1)O14 s(0.02%)p99.99(90.20%)d99.99(9.79%) 0.001545436 - 1.012092298 Hartree
131 RY(2)O14 s(6.98%)p12.03(84.01%)d1.29(9.01%) 0.001371657 - 1.230872707 Hartree
132 RY(3)O14 s(86.71%)p0.12(10.55%)d0.03(2.74%) 0.000122302 - 1.871396217 Hartree
133 RY(4)O14 s(1.12%)p82.50(92.08%)d6.10(6.80%) 0.000106063 - 1.271070200 Hartree
134 RY(5)O14 s(22.33%)p0.48(10.78%)d3.00(66.89%) 0.000024336 - 2.368320064 Hartree
135 RY(6)O14 s(3.55%)p0.26(0.92%)d26.94(95.54%) 0.000015577 - 1.938053091 Hartree
136 RY(7)O14 s(10.17%)p0.13(1.31%)d8.70(88.52%) 0.000007715 - 2.274093950 Hartree
137 RY(8)O14 s(59.65%)p0.02(1.30%)d0.65(39.05%) 0.000004733 - 2.908631411 Hartree
138 RY(9)O14 s(2.89%)p3.07(8.85%)d30.59(88.26%) 0.000005425 - 1.985817244 Hartree
139 RY(10)O14 s(6.64%)p0.07(0.49%)d13.99(92.87%) 0.000000899 - 2.552525316 Hartree
140 RY(1)H15 s(100.00%) 0.002125038 - 0.685091255 Hartree
141 RY(1)H16 s(100.00%) 0.001750791 - 0.669592610 Hartree
142 RY(1)H17 s(100.00%) 0.001723154 - 0.659781941 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994013 - -10.193852083 Hartree
2 CR(1)C2 2 1.999995959 - -10.253815156 Hartree
3 CR(1)C3 3 1.999996249 - -10.231673192 Hartree
4 CR(1)C4 4 1.999994009 - -10.195586154 Hartree
5 CR(1)C5 5 1.999994176 - -10.185498634 Hartree
6 CR(1)C6 6 1.999994177 - -10.185214024 Hartree
7 CR(1)Cl13 7 1.999999990 - -101.491171687 Hartree
8 CR(2)Cl13 8 1.999994799 - -9.527217553 Hartree
9 CR(3)Cl13 9 1.999986223 - -7.230479997 Hartree
10 CR(4)Cl13 10 1.999991681 - -7.222160616 Hartree
11 CR(5)Cl13 11 1.999998309 - -7.221704643 Hartree
12 CR(1)O14 12 1.999997631 - -19.182178013 Hartree
13 LP(1)Cl13 13 1.994523541 - -0.686921018 Hartree
14 LP(2)Cl13 14 1.962406170 - -0.322076224 Hartree
15 LP(3)Cl13 15 1.954267318 - -0.318196497 Hartree
16 LP(1)O14 16 1.978454432 - -0.515791710 Hartree
17 LP(2)O14 17 1.866104884 - -0.317264855 Hartree
18 BD(1)C1-C2 18, 19 1.965271252 - -0.545877847 Hartree
19 BD(1)C1-C6 20, 21 1.980688943 - -0.511087583 Hartree
20 BD(1)C1-H16 22, 23 1.970233675 - -0.462920359 Hartree
21 BD(1)C1-H17 24, 25 1.972741233 - -0.463710097 Hartree
22 BD(1)C2-C3 26, 27 1.986921306 - -0.654081219 Hartree
23 BD(2)C2-C3 28, 29 1.958531027 - -0.286400712 Hartree
24 BD(1)C2-O14 30, 31 1.993489090 - -0.800357780 Hartree
25 BD(1)C3-C4 32, 33 1.979773806 - -0.554247637 Hartree
26 BD(1)C3-Cl13 34, 35 1.986428371 - -0.595381529 Hartree
27 BD(1)C4-C5 36, 37 1.973889910 - -0.507239500 Hartree
28 BD(1)C4-H11 38, 39 1.975336124 - -0.462300247 Hartree
29 BD(1)C4-H12 40, 41 1.974685400 - -0.460441931 Hartree
30 BD(1)C5-C6 42, 43 1.985970028 - -0.506926800 Hartree
31 BD(1)C5-H9 44, 45 1.982514754 - -0.456023666 Hartree
32 BD(1)C5-H10 46, 47 1.980831777 - -0.457729122 Hartree
33 BD(1)C6-H7 48, 49 1.982245205 - -0.456016734 Hartree
34 BD(1)C6-H8 50, 51 1.981628583 - -0.457788510 Hartree
35 BD(1)O14-H15 52, 53 1.988280754 - -0.689633878 Hartree
36 BD*(1)C1-C2 0.027471212 - 0.416198540 Hartree
37 BD*(1)C1-C6 0.011448968 - 0.388184158 Hartree
38 BD*(1)C1-H16 0.016928410 - 0.447757927 Hartree
39 BD*(1)C1-H17 0.013019340 - 0.455696543 Hartree
40 BD*(1)C2-C3 0.033165713 - 0.647672030 Hartree
41 BD*(2)C2-C3 0.222000515 β 0.039954408 Hartree
42 BD*(1)C2-O14 0.023006727 β 0.361105611 Hartree
43 BD*(1)C3-C4 0.024734795 β 0.421021423 Hartree
44 BD*(1)C3-Cl13 0.038706623 β 0.135113435 Hartree
45 BD*(1)C4-C5 0.013566367 β 0.383077868 Hartree
46 BD*(1)C4-H11 0.014803708 β 0.456429731 Hartree
47 BD*(1)C4-H12 0.020175088 β 0.449119052 Hartree
48 BD*(1)C5-C6 0.014508376 β 0.389202357 Hartree
49 BD*(1)C5-H9 0.013783581 β 0.456878354 Hartree
50 BD*(1)C5-H10 0.010147242 β 0.468392018 Hartree
51 BD*(1)C6-H7 0.013818755 β 0.456715661 Hartree
52 BD*(1)C6-H8 0.010171085 β 0.468339517 Hartree
53 BD*(1)O14-H15 0.020032666 β 0.414193455 Hartree
54 RY(1)C1 54 0.003607307 β 0.870335895 Hartree
55 RY(2)C1 55 0.001838419 β 1.019167745 Hartree
56 RY(3)C1 56 0.001041512 β 0.970812453 Hartree
57 RY(4)C1 57 0.000395941 β 1.878206205 Hartree
58 RY(5)C1 58 0.000275558 β 1.766802523 Hartree
59 RY(6)C1 59 0.000090068 β 2.108775480 Hartree
60 RY(7)C1 60 0.000029650 β 2.085612870 Hartree
61 RY(8)C1 61 0.000020924 β 3.140046068 Hartree
62 RY(9)C1 62 0.000007318 β 1.964057224 Hartree
63 RY(10)C1 63 0.000004197 β 2.648697410 Hartree
64 RY(1)C2 64 0.006059697 β 0.847647963 Hartree
65 RY(2)C2 65 0.003646587 β 1.068368675 Hartree
66 RY(3)C2 66 0.002333675 β 1.783480494 Hartree
67 RY(4)C2 67 0.001678496 β 1.116585227 Hartree
68 RY(5)C2 68 0.001092475 β 1.813780785 Hartree
69 RY(6)C2 69 0.000587807 β 1.797906945 Hartree
70 RY(7)C2 70 0.000411749 β 2.094325692 Hartree
71 RY(8)C2 71 0.000087442 β 2.054700714 Hartree
72 RY(9)C2 72 0.000067150 β 3.607894520 Hartree
73 RY(10)C2 73 0.000004559 β 2.344463225 Hartree
74 RY(1)C3 74 0.005990810 β 0.972057236 Hartree
75 RY(2)C3 75 0.003891223 β 0.976015793 Hartree
76 RY(3)C3 76 0.002303543 β 0.824964848 Hartree
77 RY(4)C3 77 0.000793609 β 1.772324880 Hartree
78 RY(5)C3 78 0.000646512 β 1.544122974 Hartree
79 RY(6)C3 79 0.000441036 β 2.127945867 Hartree
80 RY(7)C3 80 0.000287472 β 1.882926401 Hartree
81 RY(8)C3 81 0.000081961 β 1.745181115 Hartree
82 RY(9)C3 82 0.000029487 β 4.052868598 Hartree
83 RY(10)C3 83 0.000005971 β 2.310793435 Hartree
84 RY(1)C4 84 0.003379786 β 0.924757713 Hartree
85 RY(2)C4 85 0.002156434 β 0.966734162 Hartree
86 RY(3)C4 86 0.001083575 β 0.955032890 Hartree
87 RY(4)C4 87 0.000501274 β 1.716171350 Hartree
88 RY(5)C4 88 0.000308272 β 1.754670789 Hartree
89 RY(6)C4 89 0.000103968 β 2.158588772 Hartree
90 RY(7)C4 90 0.000036093 β 2.898497421 Hartree
91 RY(8)C4 91 0.000022387 β 2.120825169 Hartree
92 RY(9)C4 92 0.000008129 β 2.208366269 Hartree
93 RY(10)C4 93 0.000004595 β 2.665093704 Hartree
94 RY(1)C5 94 0.003679046 β 1.101779837 Hartree
95 RY(2)C5 95 0.001291031 β 1.000467011 Hartree
96 RY(3)C5 96 0.000692243 β 0.804369544 Hartree
97 RY(4)C5 97 0.000287771 β 1.744082656 Hartree
98 RY(5)C5 98 0.000192990 β 1.896292162 Hartree
99 RY(6)C5 99 0.000098201 β 2.218662319 Hartree
100 RY(7)C5 100 0.000081738 β 2.117609416 Hartree
101 RY(8)C5 101 0.000009927 β 2.001353230 Hartree
102 RY(9)C5 102 0.000008287 β 1.875547570 Hartree
103 RY(10)C5 103 0.000001138 β 3.605834289 Hartree
104 RY(1)C6 104 0.003653431 β 1.099910602 Hartree
105 RY(2)C6 105 0.001313316 β 0.980833258 Hartree
106 RY(3)C6 106 0.000734446 β 0.802028811 Hartree
107 RY(4)C6 107 0.000324052 β 1.688012940 Hartree
108 RY(5)C6 108 0.000189513 β 1.894323920 Hartree
109 RY(6)C6 109 0.000090584 β 2.261235602 Hartree
110 RY(7)C6 110 0.000087002 β 2.126400865 Hartree
111 RY(8)C6 111 0.000010900 β 2.009851426 Hartree
112 RY(9)C6 112 0.000005891 β 1.997297002 Hartree
113 RY(10)C6 113 0.000001168 β 3.511316919 Hartree
114 RY(1)H7 114 0.001600868 β 0.671832021 Hartree
115 RY(1)H8 115 0.001149124 β 0.654046925 Hartree
116 RY(1)H9 116 0.001641451 β 0.672653348 Hartree
117 RY(1)H10 117 0.001139118 β 0.654028652 Hartree
118 RY(1)H11 118 0.001596973 β 0.660854521 Hartree
119 RY(1)H12 119 0.001919118 β 0.668833116 Hartree
120 RY(1)Cl13 120 0.004228333 β 0.667426172 Hartree
121 RY(2)Cl13 121 0.001819940 β 0.686259209 Hartree
122 RY(3)Cl13 122 0.001119988 β 0.554134862 Hartree
123 RY(4)Cl13 123 0.000102428 β 0.824691246 Hartree
124 RY(5)Cl13 124 0.000054878 β 0.766539191 Hartree
125 RY(6)Cl13 125 0.000031361 β 1.086820132 Hartree
126 RY(7)Cl13 126 0.000024336 β 0.869013145 Hartree
127 RY(8)Cl13 127 0.000012361 β 0.874008320 Hartree
128 RY(9)Cl13 128 0.000002989 β 0.819063243 Hartree
129 RY(10)Cl13 129 0.000000296 β 4.164154785 Hartree
130 RY(1)O14 130 0.001545436 β 1.012092298 Hartree
131 RY(2)O14 131 0.001371657 β 1.230872707 Hartree
132 RY(3)O14 132 0.000122302 β 1.871396217 Hartree
133 RY(4)O14 133 0.000106063 β 1.271070200 Hartree
134 RY(5)O14 134 0.000024336 β 2.368320064 Hartree
135 RY(6)O14 135 0.000015577 β 1.938053091 Hartree
136 RY(7)O14 136 0.000007715 β 2.274093950 Hartree
137 RY(8)O14 137 0.000004733 β 2.908631411 Hartree
138 RY(9)O14 138 0.000005425 β 1.985817244 Hartree
139 RY(10)O14 139 0.000000899 β 2.552525316 Hartree
140 RY(1)H15 140 0.002125038 β 0.685091255 Hartree
141 RY(1)H16 141 0.001750791 β 0.669592610 Hartree
142 RY(1)H17 142 0.001723154 β 0.659781941 Hartree

Quote

We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart"