WebMO Job Summary

514263: C6H12O2 n-butyl acetate (100°), 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) Geom=Connectivity
Stoichiometry C6H12O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -386.313954014 Hartree
Dipole Moment 3.2954 Debye
Server batch (527303)
CPU time 163.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.4027644 0.21357323139
b 0.6986762 0.02330532945
c 0.6690528 0.02231719919

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.16499 Ha
2 - 2 - -19.14224 Ha
3 - 2 - -10.31814 Ha
4 - 2 - -10.2481 Ha
5 - 2 - -10.1988 Ha
6 - 2 - -10.19142 Ha
7 - 2 - -10.18892 Ha
8 - 2 - -10.1801 Ha
9 - 2 - -1.08514 Ha
10 - 2 - -1.01301 Ha
11 - 2 - -0.80465 Ha
12 - 2 - -0.7543 Ha
13 - 2 - -0.72797 Ha
14 - 2 - -0.64586 Ha
15 - 2 - -0.59077 Ha
16 - 2 - -0.56177 Ha
17 - 2 - -0.49778 Ha
18 - 2 - -0.4896 Ha
19 - 2 - -0.47082 Ha
20 - 2 - -0.45683 Ha
21 - 2 - -0.43257 Ha
22 - 2 - -0.42789 Ha
23 - 2 - -0.41645 Ha
24 - 2 - -0.40279 Ha
25 - 2 - -0.38346 Ha
26 - 2 - -0.37032 Ha
27 - 2 - -0.34719 Ha
28 - 2 - -0.34398 Ha
29 - 2 - -0.33532 Ha
30 - 2 - -0.33412 Ha
31 - 2 - -0.28304 Ha
32 - 2 - -0.26621 Ha
33 - 0 - -0.00629 Ha
34 - 0 - 0.08071 Ha
35 - 0 - 0.08799 Ha
36 - 0 - 0.11827 Ha
37 - 0 - 0.12023 Ha
38 - 0 - 0.139 Ha
39 - 0 - 0.14446 Ha
40 - 0 - 0.15167 Ha
41 - 0 - 0.15906 Ha
42 - 0 - 0.1726 Ha
43 - 0 - 0.18146 Ha
44 - 0 - 0.18771 Ha
45 - 0 - 0.19501 Ha
46 - 0 - 0.20706 Ha
47 - 0 - 0.21619 Ha
48 - 0 - 0.23981 Ha
49 - 0 - 0.25394 Ha
50 - 0 - 0.27364 Ha
51 - 0 - 0.32019 Ha
52 - 0 - 0.34971 Ha
53 - 0 - 0.48216 Ha
54 - 0 - 0.50531 Ha
55 - 0 - 0.52056 Ha
56 - 0 - 0.54268 Ha
57 - 0 - 0.54541 Ha
58 - 0 - 0.55862 Ha
59 - 0 - 0.56999 Ha
60 - 0 - 0.5816 Ha
61 - 0 - 0.60035 Ha
62 - 0 - 0.62167 Ha
63 - 0 - 0.62609 Ha
64 - 0 - 0.66727 Ha
65 - 0 - 0.68459 Ha
66 - 0 - 0.68837 Ha
67 - 0 - 0.70227 Ha
68 - 0 - 0.74374 Ha
69 - 0 - 0.79842 Ha
70 - 0 - 0.81439 Ha
71 - 0 - 0.82968 Ha
72 - 0 - 0.83881 Ha
73 - 0 - 0.85385 Ha
74 - 0 - 0.85819 Ha
75 - 0 - 0.8953 Ha
76 - 0 - 0.89853 Ha
77 - 0 - 0.90449 Ha
78 - 0 - 0.91323 Ha
79 - 0 - 0.91823 Ha
80 - 0 - 0.93446 Ha
81 - 0 - 0.94353 Ha
82 - 0 - 0.96769 Ha
83 - 0 - 0.98171 Ha
84 - 0 - 0.99228 Ha
85 - 0 - 1.03416 Ha
86 - 0 - 1.05629 Ha
87 - 0 - 1.08796 Ha
88 - 0 - 1.13033 Ha
89 - 0 - 1.17621 Ha
90 - 0 - 1.19927 Ha
91 - 0 - 1.31373 Ha
92 - 0 - 1.36827 Ha
93 - 0 - 1.38392 Ha
94 - 0 - 1.39969 Ha
95 - 0 - 1.43573 Ha
96 - 0 - 1.44533 Ha
97 - 0 - 1.51438 Ha
98 - 0 - 1.57143 Ha
99 - 0 - 1.61718 Ha
100 - 0 - 1.68768 Ha
101 - 0 - 1.75059 Ha
102 - 0 - 1.77025 Ha
103 - 0 - 1.77568 Ha
104 - 0 - 1.8022 Ha
105 - 0 - 1.82811 Ha
106 - 0 - 1.86791 Ha
107 - 0 - 1.87279 Ha
108 - 0 - 1.90856 Ha
109 - 0 - 1.91276 Ha
110 - 0 - 1.93647 Ha
111 - 0 - 1.94193 Ha
112 - 0 - 1.99494 Ha
113 - 0 - 2.00485 Ha
114 - 0 - 2.01776 Ha
115 - 0 - 2.06372 Ha
116 - 0 - 2.08125 Ha
117 - 0 - 2.13167 Ha
118 - 0 - 2.18155 Ha
119 - 0 - 2.20423 Ha
120 - 0 - 2.25582 Ha
121 - 0 - 2.26354 Ha
122 - 0 - 2.29722 Ha
123 - 0 - 2.34567 Ha
124 - 0 - 2.38972 Ha
125 - 0 - 2.39401 Ha
126 - 0 - 2.41195 Ha
127 - 0 - 2.49474 Ha
128 - 0 - 2.55569 Ha
129 - 0 - 2.62752 Ha
130 - 0 - 2.63698 Ha
131 - 0 - 2.70056 Ha
132 - 0 - 2.77479 Ha
133 - 0 - 2.89135 Ha
134 - 0 - 2.94524 Ha
135 - 0 - 2.96982 Ha
136 - 0 - 3.07729 Ha
137 - 0 - 3.92955 Ha
138 - 0 - 4.09554 Ha
139 - 0 - 4.13212 Ha
140 - 0 - 4.19364 Ha
141 - 0 - 4.25997 Ha
142 - 0 - 4.36855 Ha
143 - 0 - 4.46514 Ha
144 - 0 - 4.53027 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.54051  
2 C 0.84206  
3 O -0.60887  
4 C -0.09602  
5 C -0.67741  
6 C -0.46192  
7 C -0.48069  
8 C -0.79154  
9 H 0.25775  
10 H 0.26338  
11 H 0.24749  
12 H 0.19827  
13 H 0.21461  
14 H 0.24316  
15 H 0.23762  
16 H 0.22861  
17 H 0.23122  
18 H 0.23560  
19 H 0.22793  
20 H 0.22926  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 O1 Cor(1s) 1.999997876 - -19.142139012 Hartree
2 O1 Val(2s) 1.703503559 - -0.667295597 Hartree
3 O1 Ryd(3s) 0.000684470 - 1.893447455 Hartree
4 O1 Ryd(4s) 0.000047633 - 3.568944667 Hartree
5 O1 Val(2p) 1.737891818 - -0.260322983 Hartree
6 O1 Ryd(3p) 0.001616712 - 1.197354121 Hartree
7 O1 Val(2p) 1.681486172 - -0.276344396 Hartree
8 O1 Ryd(3p) 0.000625726 - 1.240538360 Hartree
9 O1 Val(2p) 1.399918665 - -0.244093035 Hartree
10 O1 Ryd(3p) 0.000363368 - 1.051517205 Hartree
11 O1 Ryd(3d) 0.004434759 - 2.316052473 Hartree
12 O1 Ryd(3d) 0.001202893 - 1.911274779 Hartree
13 O1 Ryd(3d) 0.003244284 - 2.019462757 Hartree
14 O1 Ryd(3d) 0.003898034 - 2.175639168 Hartree
15 O1 Ryd(3d) 0.001590372 - 2.000073980 Hartree
16 C2 Cor(1s) 1.999995519 - -10.318109295 Hartree
17 C2 Val(2s) 0.800814484 - -0.114225426 Hartree
18 C2 Ryd(3s) 0.005119515 - 1.355307600 Hartree
19 C2 Ryd(4s) 0.000322353 - 3.569635618 Hartree
20 C2 Val(2p) 0.720680486 - 0.015510749 Hartree
21 C2 Ryd(3p) 0.007899755 - 0.759499238 Hartree
22 C2 Val(2p) 0.857842198 - 0.030306268 Hartree
23 C2 Ryd(3p) 0.015108466 - 0.731255835 Hartree
24 C2 Val(2p) 0.734111112 - -0.102321472 Hartree
25 C2 Ryd(3p) 0.005338943 - 0.598911421 Hartree
26 C2 Ryd(3d) 0.002739181 - 2.427100256 Hartree
27 C2 Ryd(3d) 0.001612434 - 2.193928242 Hartree
28 C2 Ryd(3d) 0.001612156 - 2.106257249 Hartree
29 C2 Ryd(3d) 0.004026495 - 2.454456240 Hartree
30 C2 Ryd(3d) 0.000718666 - 2.232093221 Hartree
31 O3 Cor(1s) 1.999998016 - -19.164929447 Hartree
32 O3 Val(2s) 1.622273275 - -0.709344791 Hartree
33 O3 Ryd(3s) 0.001374364 - 1.773296817 Hartree
34 O3 Ryd(4s) 0.000075099 - 3.814789763 Hartree
35 O3 Val(2p) 1.391686290 - -0.277870453 Hartree
36 O3 Ryd(3p) 0.000812406 - 1.438377737 Hartree
37 O3 Val(2p) 1.914447562 - -0.299251094 Hartree
38 O3 Ryd(3p) 0.002784455 - 1.203633468 Hartree
39 O3 Val(2p) 1.666296786 - -0.306552264 Hartree
40 O3 Ryd(3p) 0.001164685 - 1.155723889 Hartree
41 O3 Ryd(3d) 0.000413870 - 2.081283453 Hartree
42 O3 Ryd(3d) 0.002280222 - 2.430796235 Hartree
43 O3 Ryd(3d) 0.001835679 - 1.935076449 Hartree
44 O3 Ryd(3d) 0.001315217 - 2.301649756 Hartree
45 O3 Ryd(3d) 0.002109219 - 1.992240385 Hartree
46 C4 Cor(1s) 1.999994189 - -10.248061531 Hartree
47 C4 Val(2s) 1.033400008 - -0.192225950 Hartree
48 C4 Ryd(3s) 0.002238346 - 1.283257307 Hartree
49 C4 Ryd(4s) 0.000055143 - 4.294830445 Hartree
50 C4 Val(2p) 0.850104562 - -0.055788191 Hartree
51 C4 Ryd(3p) 0.001014685 - 0.730107234 Hartree
52 C4 Val(2p) 1.207941136 - -0.096764365 Hartree
53 C4 Ryd(3p) 0.001918714 - 0.760734177 Hartree
54 C4 Val(2p) 0.990168986 - -0.069825641 Hartree
55 C4 Ryd(3p) 0.002483179 - 0.622426599 Hartree
56 C4 Ryd(3d) 0.000834368 - 1.891860322 Hartree
57 C4 Ryd(3d) 0.001518242 - 2.287509142 Hartree
58 C4 Ryd(3d) 0.002007550 - 2.153187354 Hartree
59 C4 Ryd(3d) 0.001575666 - 2.235960712 Hartree
60 C4 Ryd(3d) 0.000769092 - 1.980918073 Hartree
61 C5 Cor(1s) 1.999994530 - -10.180066134 Hartree
62 C5 Val(2s) 1.108153638 - -0.187294535 Hartree
63 C5 Ryd(3s) 0.000297336 - 1.265866783 Hartree
64 C5 Ryd(4s) 0.000027280 - 4.249548407 Hartree
65 C5 Val(2p) 1.118872010 - -0.060574990 Hartree
66 C5 Ryd(3p) 0.001261960 - 0.614056240 Hartree
67 C5 Val(2p) 1.240011286 - -0.081314847 Hartree
68 C5 Ryd(3p) 0.001147988 - 0.647454074 Hartree
69 C5 Val(2p) 1.202094806 - -0.074324814 Hartree
70 C5 Ryd(3p) 0.001407932 - 0.641745018 Hartree
71 C5 Ryd(3d) 0.000176712 - 1.837257061 Hartree
72 C5 Ryd(3d) 0.001078383 - 2.181103709 Hartree
73 C5 Ryd(3d) 0.001358910 - 2.124982124 Hartree
74 C5 Ryd(3d) 0.001239258 - 2.197624554 Hartree
75 C5 Ryd(3d) 0.000290882 - 1.853704251 Hartree
76 C6 Cor(1s) 1.999994333 - -10.191374292 Hartree
77 C6 Val(2s) 1.042584031 - -0.168909334 Hartree
78 C6 Ryd(3s) 0.000739182 - 1.370638286 Hartree
79 C6 Ryd(4s) 0.000040681 - 4.318386789 Hartree
80 C6 Val(2p) 1.030262527 - -0.048078679 Hartree
81 C6 Ryd(3p) 0.001472142 - 0.676643888 Hartree
82 C6 Val(2p) 1.232774933 - -0.083018817 Hartree
83 C6 Ryd(3p) 0.002572020 - 0.794982814 Hartree
84 C6 Val(2p) 1.146269655 - -0.067644065 Hartree
85 C6 Ryd(3p) 0.001129514 - 0.639319564 Hartree
86 C6 Ryd(3d) 0.000246710 - 1.883585148 Hartree
87 C6 Ryd(3d) 0.000741164 - 2.241675565 Hartree
88 C6 Ryd(3d) 0.001504612 - 2.145274098 Hartree
89 C6 Ryd(3d) 0.001198505 - 2.231820906 Hartree
90 C6 Ryd(3d) 0.000388486 - 1.905517742 Hartree
91 C7 Cor(1s) 1.999994370 - -10.188881736 Hartree
92 C7 Val(2s) 1.049015137 - -0.170389498 Hartree
93 C7 Ryd(3s) 0.001008874 - 1.381213900 Hartree
94 C7 Ryd(4s) 0.000045875 - 4.319077779 Hartree
95 C7 Val(2p) 1.022061635 - -0.050277219 Hartree
96 C7 Ryd(3p) 0.002756635 - 0.706785736 Hartree
97 C7 Val(2p) 1.246580590 - -0.086351635 Hartree
98 C7 Ryd(3p) 0.003286507 - 0.820992467 Hartree
99 C7 Val(2p) 1.150170381 - -0.069577820 Hartree
100 C7 Ryd(3p) 0.001727510 - 0.661609744 Hartree
101 C7 Ryd(3d) 0.000216412 - 1.887978277 Hartree
102 C7 Ryd(3d) 0.000793814 - 2.247129029 Hartree
103 C7 Ryd(3d) 0.001488630 - 2.146925700 Hartree
104 C7 Ryd(3d) 0.001169476 - 2.243828337 Hartree
105 C7 Ryd(3d) 0.000372031 - 1.903197614 Hartree
106 C8 Cor(1s) 1.999994414 - -10.198766378 Hartree
107 C8 Val(2s) 1.145955603 - -0.219738705 Hartree
108 C8 Ryd(3s) 0.000268353 - 1.411393631 Hartree
109 C8 Ryd(4s) 0.000020715 - 4.089850108 Hartree
110 C8 Val(2p) 1.240588620 - -0.102461390 Hartree
111 C8 Ryd(3p) 0.001609543 - 0.647230268 Hartree
112 C8 Val(2p) 1.142267595 - -0.095187226 Hartree
113 C8 Ryd(3p) 0.000977662 - 0.560492151 Hartree
114 C8 Val(2p) 1.255326693 - -0.108210712 Hartree
115 C8 Ryd(3p) 0.000226477 - 0.625200663 Hartree
116 C8 Ryd(3d) 0.000933874 - 2.082571662 Hartree
117 C8 Ryd(3d) 0.000893863 - 1.984575823 Hartree
118 C8 Ryd(3d) 0.000564642 - 1.956950107 Hartree
119 C8 Ryd(3d) 0.000870925 - 2.112685774 Hartree
120 C8 Ryd(3d) 0.001043186 - 2.061002203 Hartree
121 H9 Val(1s) 0.741092825 - 0.100839251 Hartree
122 H9 Ryd(2s) 0.001159279 - 0.638886788 Hartree
123 H10 Val(1s) 0.735840924 - 0.084408124 Hartree
124 H10 Ryd(2s) 0.000775096 - 0.641263799 Hartree
125 H11 Val(1s) 0.751867443 - 0.077263439 Hartree
126 H11 Ryd(2s) 0.000639749 - 0.681842708 Hartree
127 H12 Val(1s) 0.799593818 - 0.066433056 Hartree
128 H12 Ryd(2s) 0.002135460 - 0.690367171 Hartree
129 H13 Val(1s) 0.783070530 - 0.082353597 Hartree
130 H13 Ryd(2s) 0.002315481 - 0.655145097 Hartree
131 H14 Val(1s) 0.754860500 - 0.104088878 Hartree
132 H14 Ryd(2s) 0.001976255 - 0.671652844 Hartree
133 H15 Val(1s) 0.760371235 - 0.098590162 Hartree
134 H15 Ryd(2s) 0.002008414 - 0.669663425 Hartree
135 H16 Val(1s) 0.769738759 - 0.093861166 Hartree
136 H16 Ryd(2s) 0.001652462 - 0.667096562 Hartree
137 H17 Val(1s) 0.767141121 - 0.096422552 Hartree
138 H17 Ryd(2s) 0.001643219 - 0.666713733 Hartree
139 H18 Val(1s) 0.763642597 - 0.101881677 Hartree
140 H18 Ryd(2s) 0.000760909 - 0.652029933 Hartree
141 H19 Val(1s) 0.771054511 - 0.096719517 Hartree
142 H19 Ryd(2s) 0.001017645 - 0.665259299 Hartree
143 H20 Val(1s) 0.769732051 - 0.098046140 Hartree
144 H20 Ryd(2s) 0.001009150 - 0.665728925 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)O1 s(100.00%) 1.999997876 - -19.142139012 Hartree
2 CR(1)C2 s(100.00%) 1.999995519 - -10.318109295 Hartree
3 CR(1)O3 s(100.00%) 1.999998016 - -19.164929447 Hartree
4 CR(1)C4 s(100.00%) 1.999994189 - -10.248061531 Hartree
5 CR(1)C5 s(100.00%) 1.999994530 - -10.180066134 Hartree
6 CR(1)C6 s(100.00%) 1.999994333 - -10.191374292 Hartree
7 CR(1)C7 s(100.00%) 1.999994370 - -10.188881736 Hartree
8 CR(1)C8 s(100.00%) 1.999994414 - -10.198766378 Hartree
9 LP(1)O1 s(57.15%)p0.75(42.79%)d0.00(0.06%) 1.977218705 - -0.544437252 Hartree
10 LP(2)O1 s(0.04%)p99.99(99.75%)d6.06(0.22%) 1.850957291 - -0.255199604 Hartree
11 LP(1)O3 s(13.36%)p6.48(86.55%)d0.01(0.09%) 1.934000663 - -0.357678195 Hartree
12 LP(2)O3 s(31.23%)p2.20(68.69%)d0.00(0.09%) 1.909030823 - -0.440925845 Hartree
13 BD(1)O1(C2) 1s(41.88%)p1.38(57.76%)d0.01(0.36%) 1.341500267 - -0.401068454 Hartree
14 BD(1)C2(O1) 2s(32.88%)p2.04(66.96%)d0.01(0.17%) 0.687629300 - 0.100018184 Hartree
15 BD(2)O1(C2) 1s(0.90%)p99.99(98.79%)d0.34(0.31%) 1.368187460 - -0.244816401 Hartree
16 BD(2)C2(O1) 2s(0.65%)p99.99(99.11%)d0.37(0.24%) 0.744171961 - -0.117850146 Hartree
17 BD(1)C2(O3) 2s(26.96%)p2.70(72.81%)d0.01(0.23%) 0.697600780 - -0.012791488 Hartree
18 BD(1)O3(C2) 3s(29.09%)p2.43(70.76%)d0.01(0.15%) 1.402828623 - -0.406595185 Hartree
19 BD(1)C2(C8) 2s(39.49%)p1.53(60.44%)d0.00(0.07%) 0.990719996 - -0.096220383 Hartree
20 BD(1)C8(C2) 8s(26.40%)p2.79(73.53%)d0.00(0.07%) 1.063687868 - -0.106922181 Hartree
21 BD(1)O3(C4) 3s(26.28%)p2.80(73.59%)d0.00(0.13%) 1.356674866 - -0.385638034 Hartree
22 BD(1)C4(O3) 4s(19.26%)p4.18(80.53%)d0.01(0.21%) 0.636323701 - -0.040600203 Hartree
23 BD(1)C4(C7) 4s(30.05%)p2.33(69.90%)d0.00(0.05%) 1.004567806 - -0.075511181 Hartree
24 BD(1)C7(C4) 7s(26.70%)p2.74(73.24%)d0.00(0.06%) 0.994226352 - -0.067108192 Hartree
25 BD(1)C4(H12) 4s(25.31%)p2.95(74.59%)d0.00(0.10%) 1.216290700 - -0.136843615 Hartree
26 BD(1)H12(C4) 12s(100.00%) 0.799568454 - 0.069647444 Hartree
27 BD(1)C4(H13) 4s(25.53%)p2.91(74.37%)d0.00(0.10%) 1.230773017 - -0.135668289 Hartree
28 BD(1)H13(C4) 13s(100.00%) 0.783042474 - 0.085790754 Hartree
29 BD(1)C5(C6) 5s(28.60%)p2.50(71.35%)d0.00(0.05%) 0.985435539 - -0.057749810 Hartree
30 BD(1)C6(C5) 6s(27.46%)p2.64(72.49%)d0.00(0.05%) 1.009848014 - -0.065081805 Hartree
31 BD(1)C5(H18) 5s(23.96%)p3.17(75.95%)d0.00(0.09%) 1.231420034 - -0.108626160 Hartree
32 BD(1)H18(C5) 18s(100.00%) 0.763642511 - 0.102078396 Hartree
33 BD(1)C5(H19) 5s(23.70%)p3.22(76.21%)d0.00(0.09%) 1.227880043 - -0.109870619 Hartree
34 BD(1)H19(C5) 19s(100.00%) 0.771053375 - 0.097428546 Hartree
35 BD(1)C5(H20) 5s(23.73%)p3.21(76.18%)d0.00(0.09%) 1.229107747 - -0.109847719 Hartree
36 BD(1)H20(C5) 20s(100.00%) 0.769730920 - 0.098754548 Hartree
37 BD(1)C6(C7) 6s(27.25%)p2.67(72.70%)d0.00(0.05%) 0.990064165 - -0.062286669 Hartree
38 BD(1)C7(C6) 7s(27.66%)p2.61(72.29%)d0.00(0.05%) 1.003375360 - -0.062616374 Hartree
39 BD(1)C6(H16) 6s(22.63%)p3.41(77.28%)d0.00(0.09%) 1.226893433 - -0.111811293 Hartree
40 BD(1)H16(C6) 16s(100.00%) 0.769733037 - 0.095456133 Hartree
41 BD(1)C6(H17) 6s(22.69%)p3.40(77.23%)d0.00(0.09%) 1.229173398 - -0.111752343 Hartree
42 BD(1)H17(C6) 17s(100.00%) 0.767135369 - 0.098026200 Hartree
43 BD(1)C7(H14) 7s(22.89%)p3.36(77.02%)d0.00(0.08%) 1.239738551 - -0.114087699 Hartree
44 BD(1)H14(C7) 14s(100.00%) 0.754851848 - 0.106078255 Hartree
45 BD(1)C7(H15) 7s(22.79%)p3.39(77.13%)d0.00(0.08%) 1.234865429 - -0.114224924 Hartree
46 BD(1)H15(C7) 15s(100.00%) 0.760362541 - 0.100570800 Hartree
47 BD(1)C8(H9) 8s(25.40%)p2.93(74.53%)d0.00(0.08%) 1.251714932 - -0.131197483 Hartree
48 BD(1)H9(C8) 9s(100.00%) 0.741092074 - 0.101435223 Hartree
49 BD(1)C8(H10) 8s(23.91%)p3.18(76.01%)d0.00(0.08%) 1.240394142 - -0.136376041 Hartree
50 BD(1)H10(C8) 10s(100.00%) 0.735840677 - 0.084748123 Hartree
51 BD(1)C8(H11) 8s(24.28%)p3.12(75.64%)d0.00(0.08%) 1.232631185 - -0.134662925 Hartree
52 BD(1)H11(C8) 11s(100.00%) 0.751867171 - 0.077614154 Hartree
53 RY(1)O1 s(0.49%)p99.99(99.13%)d0.79(0.39%) 0.001867243 - 1.190532832 Hartree
54 RY(2)O1 s(47.69%)p0.99(47.28%)d0.11(5.03%) 0.000384538 - 1.626011533 Hartree
55 RY(3)O1 s(28.62%)p2.12(60.58%)d0.38(10.80%) 0.000249755 - 1.558634327 Hartree
56 RY(4)O1 s(25.33%)p1.13(28.74%)d1.81(45.94%) 0.000075866 - 2.417487680 Hartree
57 RY(5)O1 s(58.06%)p0.67(38.96%)d0.05(2.98%) 0.000030389 - 1.647876938 Hartree
58 RY(6)O1 s(3.07%)p0.60(1.83%)d30.98(95.10%) 0.000023707 - 2.087395662 Hartree
59 RY(7)O1 s(0.74%)p1.50(1.11%)d99.99(98.15%) 0.000009396 - 1.902114155 Hartree
60 RY(8)O1 s(0.54%)p5.59(3.03%)d99.99(96.42%) 0.000003162 - 2.044817896 Hartree
61 RY(9)O1 s(16.30%)p0.23(3.72%)d4.91(79.98%) 0.000000374 - 2.009942426 Hartree
62 RY(10)O1 s(19.19%)p0.86(16.55%)d3.35(64.26%) 0.000000314 - 2.886957219 Hartree
63 RY(1)C2 s(14.32%)p5.93(84.92%)d0.05(0.75%) 0.019307563 - 0.739214427 Hartree
64 RY(2)C2 s(3.11%)p18.85(58.61%)d12.32(38.29%) 0.009534733 - 1.401160159 Hartree
65 RY(3)C2 s(4.98%)p6.79(33.80%)d12.29(61.22%) 0.003237474 - 1.751177163 Hartree
66 RY(4)C2 s(4.27%)p12.75(54.43%)d9.67(41.30%) 0.002596514 - 1.521881998 Hartree
67 RY(5)C2 s(0.63%)p2.79(1.76%)d99.99(97.61%) 0.001899905 - 2.405791033 Hartree
68 RY(6)C2 s(9.78%)p2.22(21.67%)d7.01(68.55%) 0.000593298 - 1.760870597 Hartree
69 RY(7)C2 s(38.25%)p0.19(7.32%)d1.42(54.44%) 0.000410655 - 1.607153767 Hartree
70 RY(8)C2 s(40.45%)p0.72(29.08%)d0.75(30.47%) 0.000128803 - 1.316238176 Hartree
71 RY(9)C2 s(77.45%)p0.09(7.26%)d0.20(15.29%) 0.000108877 - 3.638212468 Hartree
72 RY(10)C2 s(6.78%)p0.27(1.84%)d13.48(91.38%) 0.000006385 - 2.242859083 Hartree
73 RY(1)O3 s(6.99%)p13.02(90.98%)d0.29(2.03%) 0.002973715 - 1.213823502 Hartree
74 RY(2)O3 s(32.84%)p1.72(56.64%)d0.32(10.51%) 0.002045479 - 1.207195838 Hartree
75 RY(3)O3 s(49.58%)p0.78(38.51%)d0.24(11.91%) 0.000897936 - 1.923899733 Hartree
76 RY(4)O3 s(9.78%)p7.04(68.82%)d2.19(21.40%) 0.000257574 - 1.819678050 Hartree
77 RY(5)O3 s(0.22%)p8.29(1.80%)d99.99(97.99%) 0.000094375 - 2.086848294 Hartree
78 RY(6)O3 s(29.02%)p0.47(13.56%)d1.98(57.42%) 0.000030958 - 2.550580275 Hartree
79 RY(7)O3 s(3.03%)p0.69(2.10%)d31.30(94.87%) 0.000020242 - 2.095814339 Hartree
80 RY(8)O3 s(58.04%)p0.15(8.73%)d0.57(33.23%) 0.000006441 - 3.154066584 Hartree
81 RY(9)O3 s(3.76%)p3.17(11.90%)d22.45(84.35%) 0.000003827 - 1.997170072 Hartree
82 RY(10)O3 s(6.80%)p1.08(7.37%)d12.63(85.83%) 0.000003610 - 2.075609923 Hartree
83 RY(1)C4 s(11.27%)p7.00(78.90%)d0.87(9.83%) 0.002331401 - 0.893638901 Hartree
84 RY(2)C4 s(0.09%)p99.99(84.43%)d99.99(15.48%) 0.001927092 - 1.029370158 Hartree
85 RY(3)C4 s(39.15%)p0.35(13.61%)d1.21(47.24%) 0.001515602 - 1.576935818 Hartree
86 RY(4)C4 s(0.50%)p2.05(1.03%)d99.99(98.46%) 0.001389246 - 1.993587343 Hartree
87 RY(5)C4 s(1.83%)p39.58(72.58%)d13.95(25.58%) 0.000582659 - 1.198053394 Hartree
88 RY(6)C4 s(45.90%)p0.05(2.42%)d1.13(51.68%) 0.000177248 - 1.813159780 Hartree
89 RY(7)C4 s(7.28%)p1.89(13.78%)d10.85(78.94%) 0.000084394 - 1.859845349 Hartree
90 RY(8)C4 s(3.01%)p9.78(29.43%)d22.45(67.56%) 0.000054760 - 1.847283998 Hartree
91 RY(9)C4 s(66.71%)p0.04(3.00%)d0.45(30.29%) 0.000007898 - 3.497600885 Hartree
92 RY(10)C4 s(24.11%)p0.06(1.43%)d3.09(74.45%) 0.000004154 - 2.505334880 Hartree
93 RY(1)C5 s(1.26%)p68.70(86.85%)d9.41(11.89%) 0.001980256 - 0.919362528 Hartree
94 RY(2)C5 s(0.00%)p1.00(80.95%)d0.24(19.05%) 0.001353633 - 0.961427234 Hartree
95 RY(3)C5 s(69.85%)p0.23(16.08%)d0.20(14.07%) 0.000135874 - 1.672450317 Hartree
96 RY(4)C5 s(20.07%)p3.89(78.15%)d0.09(1.78%) 0.000089701 - 0.738365442 Hartree
97 RY(5)C5 s(0.00%)p1.00(6.01%)d15.65(93.99%) 0.000008993 - 1.778780189 Hartree
98 RY(6)C5 s(14.31%)p0.69(9.91%)d5.29(75.77%) 0.000003775 - 1.736912462 Hartree
99 RY(7)C5 s(5.63%)p0.34(1.89%)d16.43(92.48%) 0.000000433 - 2.218424563 Hartree
100 RY(8)C5 s(0.66%)p19.72(13.05%)d99.99(86.29%) 0.000001186 - 1.904921085 Hartree
101 RY(9)C5 s(68.78%)p0.07(4.97%)d0.38(26.25%) 0.000001107 - 3.266473540 Hartree
102 RY(10)C5 s(19.43%)p0.13(2.45%)d4.02(78.12%) 0.000000060 - 2.398809984 Hartree
103 RY(1)C6 s(0.00%)p1.00(87.08%)d0.15(12.92%) 0.002772054 - 1.073284901 Hartree
104 RY(2)C6 s(9.70%)p8.33(80.86%)d0.97(9.44%) 0.001978321 - 0.930405285 Hartree
105 RY(3)C6 s(6.10%)p11.06(67.43%)d4.34(26.47%) 0.000761761 - 1.098350960 Hartree
106 RY(4)C6 s(0.00%)p1.00(0.06%)d99.99(99.93%) 0.000199557 - 1.860658207 Hartree
107 RY(5)C6 s(28.03%)p0.33(9.32%)d2.24(62.65%) 0.000160437 - 2.239927590 Hartree
108 RY(6)C6 s(7.81%)p2.14(16.75%)d9.65(75.44%) 0.000040108 - 2.061600302 Hartree
109 RY(7)C6 s(64.59%)p0.37(23.71%)d0.18(11.70%) 0.000023410 - 1.266825637 Hartree
110 RY(8)C6 s(68.78%)p0.02(1.56%)d0.43(29.66%) 0.000004980 - 3.424086538 Hartree
111 RY(9)C6 s(0.27%)p47.63(12.92%)d99.99(86.81%) 0.000003278 - 1.918667454 Hartree
112 RY(10)C6 s(14.69%)p0.04(0.61%)d5.77(84.70%) 0.000001247 - 2.317319139 Hartree
113 RY(1)C7 s(0.00%)p1.00(89.36%)d0.12(10.64%) 0.003299408 - 1.061667363 Hartree
114 RY(2)C7 s(0.30%)p99.99(97.66%)d6.77(2.04%) 0.002635686 - 0.756866516 Hartree
115 RY(3)C7 s(16.15%)p4.49(72.49%)d0.70(11.36%) 0.001883853 - 0.961551516 Hartree
116 RY(4)C7 s(75.59%)p0.18(13.91%)d0.14(10.50%) 0.000247916 - 1.431528018 Hartree
117 RY(5)C7 s(0.13%)p1.03(0.13%)d99.99(99.74%) 0.000186834 - 1.870254187 Hartree
118 RY(6)C7 s(15.54%)p0.48(7.48%)d4.95(76.98%) 0.000141628 - 2.349088068 Hartree
119 RY(7)C7 s(10.87%)p0.47(5.15%)d7.73(83.98%) 0.000057731 - 2.138759592 Hartree
120 RY(8)C7 s(0.48%)p22.50(10.71%)d99.99(88.81%) 0.000025619 - 1.961467856 Hartree
121 RY(9)C7 s(59.69%)p0.05(3.02%)d0.62(37.29%) 0.000008263 - 3.278652937 Hartree
122 RY(10)C7 s(21.22%)p0.02(0.41%)d3.69(78.37%) 0.000000877 - 2.490343548 Hartree
123 RY(1)C8 s(0.67%)p99.99(98.61%)d1.08(0.72%) 0.001704414 - 0.675251480 Hartree
124 RY(2)C8 s(29.42%)p2.16(63.50%)d0.24(7.08%) 0.000743721 - 0.911434135 Hartree
125 RY(3)C8 s(0.12%)p99.99(28.85%)d99.99(71.03%) 0.000294872 - 1.658512351 Hartree
126 RY(4)C8 s(1.91%)p9.63(18.39%)d41.75(79.70%) 0.000220290 - 1.840655097 Hartree
127 RY(5)C8 s(42.11%)p0.61(25.89%)d0.76(32.00%) 0.000087396 - 1.752419455 Hartree
128 RY(6)C8 s(17.21%)p2.42(41.59%)d2.39(41.20%) 0.000037503 - 1.406271823 Hartree
129 RY(7)C8 s(19.66%)p0.51(9.96%)d3.58(70.38%) 0.000025942 - 2.331582820 Hartree
130 RY(8)C8 s(0.05%)p53.99(2.54%)d99.99(97.41%) 0.000003826 - 1.874483254 Hartree
131 RY(9)C8 s(87.98%)p0.08(6.73%)d0.06(5.30%) 0.000001448 - 3.047451984 Hartree
132 RY(10)C8 s(0.90%)p4.72(4.24%)d99.99(94.86%) 0.000000212 - 2.017450591 Hartree
133 RY(1)H9 s(100.00%) 0.001160030 - 0.638290815 Hartree
134 RY(1)H10 s(100.00%) 0.000775343 - 0.640923801 Hartree
135 RY(1)H11 s(100.00%) 0.000640021 - 0.681491992 Hartree
136 RY(1)H12 s(100.00%) 0.002160824 - 0.687152782 Hartree
137 RY(1)H13 s(100.00%) 0.002343537 - 0.651707940 Hartree
138 RY(1)H14 s(100.00%) 0.001984906 - 0.669663467 Hartree
139 RY(1)H15 s(100.00%) 0.002017108 - 0.667682787 Hartree
140 RY(1)H16 s(100.00%) 0.001658184 - 0.665501594 Hartree
141 RY(1)H17 s(100.00%) 0.001648971 - 0.665110086 Hartree
142 RY(1)H18 s(100.00%) 0.000760996 - 0.651833213 Hartree
143 RY(1)H19 s(100.00%) 0.001018781 - 0.664550270 Hartree
144 RY(1)H20 s(100.00%) 0.001010281 - 0.665020518 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)O1 289 1.999997876 - -19.142139012 Hartree
2 CR(1)C2 290 1.999995519 - -10.318109295 Hartree
3 CR(1)O3 291 1.999998016 - -19.164929447 Hartree
4 CR(1)C4 292 1.999994189 - -10.248061531 Hartree
5 CR(1)C5 293 1.999994530 - -10.180066134 Hartree
6 CR(1)C6 294 1.999994333 - -10.191374292 Hartree
7 CR(1)C7 295 1.999994370 - -10.188881736 Hartree
8 CR(1)C8 296 1.999994414 - -10.198766378 Hartree
9 LP(1)O1 297 1.977218705 - -0.544437252 Hartree
10 LP(2)O1 298 1.850957291 - -0.255199604 Hartree
11 LP(1)O3 299 1.934000663 - -0.357678195 Hartree
12 LP(2)O3 300 1.909030823 - -0.440925845 Hartree
13 BD(1)O1-C2 301, 302 1.998072581 - -0.915425004 Hartree
14 BD(2)O1-C2 303, 304 1.988444438 - -0.393150963 Hartree
15 BD(1)C2-O3 305, 306 1.990705055 - -0.767511594 Hartree
16 BD(1)C2-C8 307, 308 1.992975905 - -0.581052480 Hartree
17 BD(1)O3-C4 309, 310 1.970242813 - -0.703716324 Hartree
18 BD(1)C4-C7 311, 312 1.985210362 - -0.536675653 Hartree
19 BD(1)C4-H12 313, 314 1.989150070 - -0.495268083 Hartree
20 BD(1)C4-H13 315, 316 1.989101945 - -0.491050214 Hartree
21 BD(1)C5-C6 317, 318 1.989636869 - -0.512982839 Hartree
22 BD(1)C5-H18 319, 320 1.990311133 - -0.464013682 Hartree
23 BD(1)C5-H19 321, 322 1.991207132 - -0.463800376 Hartree
24 BD(1)C5-H20 323, 324 1.991149223 - -0.463508823 Hartree
25 BD(1)C6-C7 325, 326 1.981097107 - -0.513631229 Hartree
26 BD(1)C6-H16 327, 328 1.982174178 - -0.462329158 Hartree
27 BD(1)C6-H17 329, 330 1.981977637 - -0.461789252 Hartree
28 BD(1)C7-H14 331, 332 1.979879387 - -0.460922059 Hartree
29 BD(1)C7-H15 333, 334 1.980277994 - -0.462151165 Hartree
30 BD(1)C8-H9 335, 336 1.986999885 - -0.484979563 Hartree
31 BD(1)C8-H10 337, 338 1.970676638 - -0.486306788 Hartree
32 BD(1)C8-H11 339, 340 1.977670407 - -0.490575157 Hartree
33 BD*(1)O1-C2 0.031056987 - 0.614374735 Hartree
34 BD*(2)O1-C2 0.123914983 - 0.030484416 Hartree
35 BD*(1)C2-O3 0.109724348 - 0.348124921 Hartree
36 BD*(1)C2-C8 0.061431959 - 0.377909916 Hartree
37 BD*(1)O3-C4 0.022755754 - 0.277478087 Hartree
38 BD*(1)C4-C7 0.013583796 - 0.394056280 Hartree
39 BD*(1)C4-H12 0.026709084 - 0.428071912 Hartree
40 BD*(1)C4-H13 0.024713545 - 0.441172679 Hartree
41 BD*(1)C5-C6 0.005646683 - 0.390151224 Hartree
42 BD*(1)C5-H18 0.004751411 - 0.457465917 Hartree
43 BD*(1)C5-H19 0.007726286 - 0.451358303 Hartree
44 BD*(1)C5-H20 0.007689444 - 0.452415651 Hartree
45 BD*(1)C6-C7 0.012342418 - 0.388728186 Hartree
46 BD*(1)C6-H16 0.014452292 - 0.445973998 Hartree
47 BD*(1)C6-H17 0.014331130 - 0.448063108 Hartree
48 BD*(1)C7-H14 0.014711013 - 0.452912615 Hartree
49 BD*(1)C7-H15 0.014949976 - 0.448497042 Hartree
50 BD*(1)C8-H9 0.005807121 - 0.455217303 Hartree
51 BD*(1)C8-H10 0.005558181 - 0.434678869 Hartree
52 BD*(1)C8-H11 0.006827950 - 0.433526386 Hartree
53 RY(1)O1 341 0.001867243 - 1.190532832 Hartree
54 RY(2)O1 342 0.000384538 - 1.626011533 Hartree
55 RY(3)O1 343 0.000249755 - 1.558634327 Hartree
56 RY(4)O1 344 0.000075866 - 2.417487680 Hartree
57 RY(5)O1 345 0.000030389 - 1.647876938 Hartree
58 RY(6)O1 346 0.000023707 - 2.087395662 Hartree
59 RY(7)O1 347 0.000009396 - 1.902114155 Hartree
60 RY(8)O1 348 0.000003162 - 2.044817896 Hartree
61 RY(9)O1 349 0.000000374 - 2.009942426 Hartree
62 RY(10)O1 350 0.000000314 - 2.886957219 Hartree
63 RY(1)C2 351 0.019307563 - 0.739214427 Hartree
64 RY(2)C2 352 0.009534733 - 1.401160159 Hartree
65 RY(3)C2 353 0.003237474 - 1.751177163 Hartree
66 RY(4)C2 354 0.002596514 - 1.521881998 Hartree
67 RY(5)C2 355 0.001899905 - 2.405791033 Hartree
68 RY(6)C2 356 0.000593298 - 1.760870597 Hartree
69 RY(7)C2 357 0.000410655 - 1.607153767 Hartree
70 RY(8)C2 358 0.000128803 - 1.316238176 Hartree
71 RY(9)C2 359 0.000108877 - 3.638212468 Hartree
72 RY(10)C2 360 0.000006385 - 2.242859083 Hartree
73 RY(1)O3 361 0.002973715 - 1.213823502 Hartree
74 RY(2)O3 362 0.002045479 - 1.207195838 Hartree
75 RY(3)O3 363 0.000897936 - 1.923899733 Hartree
76 RY(4)O3 364 0.000257574 - 1.819678050 Hartree
77 RY(5)O3 365 0.000094375 - 2.086848294 Hartree
78 RY(6)O3 366 0.000030958 - 2.550580275 Hartree
79 RY(7)O3 367 0.000020242 - 2.095814339 Hartree
80 RY(8)O3 368 0.000006441 - 3.154066584 Hartree
81 RY(9)O3 369 0.000003827 - 1.997170072 Hartree
82 RY(10)O3 370 0.000003610 - 2.075609923 Hartree
83 RY(1)C4 371 0.002331401 - 0.893638901 Hartree
84 RY(2)C4 372 0.001927092 - 1.029370158 Hartree
85 RY(3)C4 373 0.001515602 - 1.576935818 Hartree
86 RY(4)C4 374 0.001389246 - 1.993587343 Hartree
87 RY(5)C4 375 0.000582659 - 1.198053394 Hartree
88 RY(6)C4 376 0.000177248 - 1.813159780 Hartree
89 RY(7)C4 377 0.000084394 - 1.859845349 Hartree
90 RY(8)C4 378 0.000054760 - 1.847283998 Hartree
91 RY(9)C4 379 0.000007898 - 3.497600885 Hartree
92 RY(10)C4 380 0.000004154 - 2.505334880 Hartree
93 RY(1)C5 381 0.001980256 - 0.919362528 Hartree
94 RY(2)C5 382 0.001353633 - 0.961427234 Hartree
95 RY(3)C5 383 0.000135874 - 1.672450317 Hartree
96 RY(4)C5 384 0.000089701 - 0.738365442 Hartree
97 RY(5)C5 385 0.000008993 - 1.778780189 Hartree
98 RY(6)C5 386 0.000003775 - 1.736912462 Hartree
99 RY(7)C5 387 0.000000433 - 2.218424563 Hartree
100 RY(8)C5 388 0.000001186 - 1.904921085 Hartree
101 RY(9)C5 389 0.000001107 - 3.266473540 Hartree
102 RY(10)C5 390 0.000000060 - 2.398809984 Hartree
103 RY(1)C6 391 0.002772054 - 1.073284901 Hartree
104 RY(2)C6 392 0.001978321 - 0.930405285 Hartree
105 RY(3)C6 393 0.000761761 - 1.098350960 Hartree
106 RY(4)C6 394 0.000199557 - 1.860658207 Hartree
107 RY(5)C6 395 0.000160437 - 2.239927590 Hartree
108 RY(6)C6 396 0.000040108 - 2.061600302 Hartree
109 RY(7)C6 397 0.000023410 - 1.266825637 Hartree
110 RY(8)C6 398 0.000004980 - 3.424086538 Hartree
111 RY(9)C6 399 0.000003278 - 1.918667454 Hartree
112 RY(10)C6 400 0.000001247 - 2.317319139 Hartree
113 RY(1)C7 401 0.003299408 - 1.061667363 Hartree
114 RY(2)C7 402 0.002635686 - 0.756866516 Hartree
115 RY(3)C7 403 0.001883853 - 0.961551516 Hartree
116 RY(4)C7 404 0.000247916 - 1.431528018 Hartree
117 RY(5)C7 405 0.000186834 - 1.870254187 Hartree
118 RY(6)C7 406 0.000141628 - 2.349088068 Hartree
119 RY(7)C7 407 0.000057731 - 2.138759592 Hartree
120 RY(8)C7 408 0.000025619 - 1.961467856 Hartree
121 RY(9)C7 409 0.000008263 - 3.278652937 Hartree
122 RY(10)C7 410 0.000000877 - 2.490343548 Hartree
123 RY(1)C8 411 0.001704414 - 0.675251480 Hartree
124 RY(2)C8 412 0.000743721 - 0.911434135 Hartree
125 RY(3)C8 413 0.000294872 - 1.658512351 Hartree
126 RY(4)C8 414 0.000220290 - 1.840655097 Hartree
127 RY(5)C8 415 0.000087396 - 1.752419455 Hartree
128 RY(6)C8 416 0.000037503 - 1.406271823 Hartree
129 RY(7)C8 417 0.000025942 - 2.331582820 Hartree
130 RY(8)C8 418 0.000003826 - 1.874483254 Hartree
131 RY(9)C8 419 0.000001448 - 3.047451984 Hartree
132 RY(10)C8 420 0.000000212 - 2.017450591 Hartree
133 RY(1)H9 421 0.001160030 - 0.638290815 Hartree
134 RY(1)H10 422 0.000775343 - 0.640923801 Hartree
135 RY(1)H11 423 0.000640021 - 0.681491992 Hartree
136 RY(1)H12 424 0.002160824 - 0.687152782 Hartree
137 RY(1)H13 425 0.002343537 - 0.651707940 Hartree
138 RY(1)H14 426 0.001984906 - 0.669663467 Hartree
139 RY(1)H15 427 0.002017108 - 0.667682787 Hartree
140 RY(1)H16 428 0.001658184 - 0.665501594 Hartree
141 RY(1)H17 429 0.001648971 - 0.665110086 Hartree
142 RY(1)H18 430 0.000760996 - 0.651833213 Hartree
143 RY(1)H19 431 0.001018781 - 0.664550270 Hartree
144 RY(1)H20 432 0.001010281 - 0.665020518 Hartree

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978