WebMO Job Summary

514264: C6H12O2 n-butyl acetate (260°), 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 -386.313954039 Hartree
Dipole Moment 3.2957 Debye
Server batch (527304)
CPU time 163.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.4022470 0.21355597278
b 0.6986918 0.02330584981
c 0.6690631 0.02231754276

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.16498 Ha
2 - 2 - -19.14225 Ha
3 - 2 - -10.31815 Ha
4 - 2 - -10.24809 Ha
5 - 2 - -10.19881 Ha
6 - 2 - -10.19142 Ha
7 - 2 - -10.18892 Ha
8 - 2 - -10.1801 Ha
9 - 2 - -1.08513 Ha
10 - 2 - -1.013 Ha
11 - 2 - -0.80465 Ha
12 - 2 - -0.7543 Ha
13 - 2 - -0.72797 Ha
14 - 2 - -0.64584 Ha
15 - 2 - -0.59077 Ha
16 - 2 - -0.56176 Ha
17 - 2 - -0.49777 Ha
18 - 2 - -0.4896 Ha
19 - 2 - -0.47082 Ha
20 - 2 - -0.45683 Ha
21 - 2 - -0.43258 Ha
22 - 2 - -0.42788 Ha
23 - 2 - -0.41646 Ha
24 - 2 - -0.4028 Ha
25 - 2 - -0.38347 Ha
26 - 2 - -0.37032 Ha
27 - 2 - -0.3472 Ha
28 - 2 - -0.34398 Ha
29 - 2 - -0.33532 Ha
30 - 2 - -0.33414 Ha
31 - 2 - -0.28304 Ha
32 - 2 - -0.26621 Ha
33 - 0 - -0.00629 Ha
34 - 0 - 0.08069 Ha
35 - 0 - 0.08799 Ha
36 - 0 - 0.11827 Ha
37 - 0 - 0.12023 Ha
38 - 0 - 0.139 Ha
39 - 0 - 0.14445 Ha
40 - 0 - 0.15166 Ha
41 - 0 - 0.15907 Ha
42 - 0 - 0.17259 Ha
43 - 0 - 0.18147 Ha
44 - 0 - 0.18771 Ha
45 - 0 - 0.19501 Ha
46 - 0 - 0.20708 Ha
47 - 0 - 0.21616 Ha
48 - 0 - 0.23981 Ha
49 - 0 - 0.25395 Ha
50 - 0 - 0.27363 Ha
51 - 0 - 0.32014 Ha
52 - 0 - 0.34968 Ha
53 - 0 - 0.48217 Ha
54 - 0 - 0.50532 Ha
55 - 0 - 0.52054 Ha
56 - 0 - 0.54268 Ha
57 - 0 - 0.54541 Ha
58 - 0 - 0.55858 Ha
59 - 0 - 0.57002 Ha
60 - 0 - 0.58163 Ha
61 - 0 - 0.60034 Ha
62 - 0 - 0.62168 Ha
63 - 0 - 0.62606 Ha
64 - 0 - 0.66731 Ha
65 - 0 - 0.68462 Ha
66 - 0 - 0.68838 Ha
67 - 0 - 0.70225 Ha
68 - 0 - 0.74376 Ha
69 - 0 - 0.79843 Ha
70 - 0 - 0.81434 Ha
71 - 0 - 0.82971 Ha
72 - 0 - 0.83882 Ha
73 - 0 - 0.85383 Ha
74 - 0 - 0.85821 Ha
75 - 0 - 0.8953 Ha
76 - 0 - 0.89852 Ha
77 - 0 - 0.9045 Ha
78 - 0 - 0.91324 Ha
79 - 0 - 0.91825 Ha
80 - 0 - 0.93445 Ha
81 - 0 - 0.94353 Ha
82 - 0 - 0.9677 Ha
83 - 0 - 0.98168 Ha
84 - 0 - 0.99233 Ha
85 - 0 - 1.03412 Ha
86 - 0 - 1.05635 Ha
87 - 0 - 1.08797 Ha
88 - 0 - 1.13032 Ha
89 - 0 - 1.17618 Ha
90 - 0 - 1.19924 Ha
91 - 0 - 1.31373 Ha
92 - 0 - 1.36823 Ha
93 - 0 - 1.38391 Ha
94 - 0 - 1.39967 Ha
95 - 0 - 1.43571 Ha
96 - 0 - 1.44536 Ha
97 - 0 - 1.51439 Ha
98 - 0 - 1.5714 Ha
99 - 0 - 1.61724 Ha
100 - 0 - 1.68766 Ha
101 - 0 - 1.75055 Ha
102 - 0 - 1.77025 Ha
103 - 0 - 1.77569 Ha
104 - 0 - 1.8022 Ha
105 - 0 - 1.82811 Ha
106 - 0 - 1.86779 Ha
107 - 0 - 1.87279 Ha
108 - 0 - 1.9086 Ha
109 - 0 - 1.91277 Ha
110 - 0 - 1.9364 Ha
111 - 0 - 1.94196 Ha
112 - 0 - 1.99493 Ha
113 - 0 - 2.00483 Ha
114 - 0 - 2.01776 Ha
115 - 0 - 2.06369 Ha
116 - 0 - 2.08126 Ha
117 - 0 - 2.13176 Ha
118 - 0 - 2.18153 Ha
119 - 0 - 2.20418 Ha
120 - 0 - 2.2558 Ha
121 - 0 - 2.26357 Ha
122 - 0 - 2.29725 Ha
123 - 0 - 2.34558 Ha
124 - 0 - 2.38973 Ha
125 - 0 - 2.39398 Ha
126 - 0 - 2.41195 Ha
127 - 0 - 2.49478 Ha
128 - 0 - 2.5557 Ha
129 - 0 - 2.62747 Ha
130 - 0 - 2.63699 Ha
131 - 0 - 2.70055 Ha
132 - 0 - 2.77475 Ha
133 - 0 - 2.89124 Ha
134 - 0 - 2.9452 Ha
135 - 0 - 2.96983 Ha
136 - 0 - 3.07729 Ha
137 - 0 - 3.92954 Ha
138 - 0 - 4.0955 Ha
139 - 0 - 4.13211 Ha
140 - 0 - 4.19359 Ha
141 - 0 - 4.25997 Ha
142 - 0 - 4.36855 Ha
143 - 0 - 4.46516 Ha
144 - 0 - 4.53024 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.54047  
2 C 0.84204  
3 O -0.60887  
4 C -0.09604  
5 C -0.67741  
6 C -0.46192  
7 C -0.48069  
8 C -0.79154  
9 H 0.25775  
10 H 0.24748  
11 H 0.26341  
12 H 0.21462  
13 H 0.19826  
14 H 0.23763  
15 H 0.24315  
16 H 0.23121  
17 H 0.22862  
18 H 0.23560  
19 H 0.22925  
20 H 0.22793  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 O1 Cor(1s) 1.999997876 - -19.142152918 Hartree
2 O1 Val(2s) 1.703486701 - -0.667297884 Hartree
3 O1 Ryd(3s) 0.000684568 - 1.893426409 Hartree
4 O1 Ryd(4s) 0.000047651 - 3.568936766 Hartree
5 O1 Val(2p) 1.737768001 - -0.260351701 Hartree
6 O1 Ryd(3p) 0.001616217 - 1.197420427 Hartree
7 O1 Val(2p) 1.681596170 - -0.276352361 Hartree
8 O1 Ryd(3p) 0.000626622 - 1.240496384 Hartree
9 O1 Val(2p) 1.399914578 - -0.244101993 Hartree
10 O1 Ryd(3p) 0.000363252 - 1.051487627 Hartree
11 O1 Ryd(3d) 0.004436271 - 2.316332742 Hartree
12 O1 Ryd(3d) 0.001204613 - 1.911304030 Hartree
13 O1 Ryd(3d) 0.003242854 - 2.019235657 Hartree
14 O1 Ryd(3d) 0.003898570 - 2.175448906 Hartree
15 O1 Ryd(3d) 0.001590257 - 2.000109413 Hartree
16 C2 Cor(1s) 1.999995518 - -10.318113415 Hartree
17 C2 Val(2s) 0.800850499 - -0.114259246 Hartree
18 C2 Ryd(3s) 0.005121584 - 1.355136091 Hartree
19 C2 Ryd(4s) 0.000322292 - 3.569927294 Hartree
20 C2 Val(2p) 0.720601761 - 0.015512366 Hartree
21 C2 Ryd(3p) 0.007904000 - 0.759554916 Hartree
22 C2 Val(2p) 0.857898793 - 0.030287128 Hartree
23 C2 Ryd(3p) 0.015104563 - 0.731258971 Hartree
24 C2 Val(2p) 0.734113016 - -0.102339909 Hartree
25 C2 Ryd(3p) 0.005337690 - 0.598905150 Hartree
26 C2 Ryd(3d) 0.002737457 - 2.426963169 Hartree
27 C2 Ryd(3d) 0.001613168 - 2.193973442 Hartree
28 C2 Ryd(3d) 0.001611634 - 2.106151203 Hartree
29 C2 Ryd(3d) 0.004027633 - 2.454598551 Hartree
30 C2 Ryd(3d) 0.000718313 - 2.232061929 Hartree
31 O3 Cor(1s) 1.999998016 - -19.164922793 Hartree
32 O3 Val(2s) 1.622366866 - -0.709367727 Hartree
33 O3 Ryd(3s) 0.001374245 - 1.773283141 Hartree
34 O3 Ryd(4s) 0.000075062 - 3.814707329 Hartree
35 O3 Val(2p) 1.391629443 - -0.277840060 Hartree
36 O3 Ryd(3p) 0.000812189 - 1.438279384 Hartree
37 O3 Val(2p) 1.914479611 - -0.299238128 Hartree
38 O3 Ryd(3p) 0.002784165 - 1.203551793 Hartree
39 O3 Val(2p) 1.666231554 - -0.306530612 Hartree
40 O3 Ryd(3p) 0.001164258 - 1.155685623 Hartree
41 O3 Ryd(3d) 0.000413866 - 2.081206586 Hartree
42 O3 Ryd(3d) 0.002280205 - 2.430802560 Hartree
43 O3 Ryd(3d) 0.001835793 - 1.935104960 Hartree
44 O3 Ryd(3d) 0.001314932 - 2.301542376 Hartree
45 O3 Ryd(3d) 0.002109246 - 1.992222120 Hartree
46 C4 Cor(1s) 1.999994190 - -10.248051351 Hartree
47 C4 Val(2s) 1.033404455 - -0.192228769 Hartree
48 C4 Ryd(3s) 0.002238258 - 1.283257747 Hartree
49 C4 Ryd(4s) 0.000055139 - 4.294846302 Hartree
50 C4 Val(2p) 0.850114569 - -0.055788642 Hartree
51 C4 Ryd(3p) 0.001014585 - 0.730153909 Hartree
52 C4 Val(2p) 1.208011088 - -0.096766703 Hartree
53 C4 Ryd(3p) 0.001918649 - 0.760779960 Hartree
54 C4 Val(2p) 0.990096491 - -0.069814234 Hartree
55 C4 Ryd(3p) 0.002483175 - 0.622403996 Hartree
56 C4 Ryd(3d) 0.000834141 - 1.891730240 Hartree
57 C4 Ryd(3d) 0.001518467 - 2.287654840 Hartree
58 C4 Ryd(3d) 0.002009804 - 2.153500967 Hartree
59 C4 Ryd(3d) 0.001574900 - 2.235920697 Hartree
60 C4 Ryd(3d) 0.000767312 - 1.980591686 Hartree
61 C5 Cor(1s) 1.999994530 - -10.180065844 Hartree
62 C5 Val(2s) 1.108152844 - -0.187293842 Hartree
63 C5 Ryd(3s) 0.000297343 - 1.265867593 Hartree
64 C5 Ryd(4s) 0.000027281 - 4.249549756 Hartree
65 C5 Val(2p) 1.118867642 - -0.060573859 Hartree
66 C5 Ryd(3p) 0.001261960 - 0.614052772 Hartree
67 C5 Val(2p) 1.240005096 - -0.081314167 Hartree
68 C5 Ryd(3p) 0.001147964 - 0.647442864 Hartree
69 C5 Val(2p) 1.202106177 - -0.074326117 Hartree
70 C5 Ryd(3p) 0.001408030 - 0.641759863 Hartree
71 C5 Ryd(3d) 0.000176361 - 1.837167676 Hartree
72 C5 Ryd(3d) 0.001078643 - 2.181159644 Hartree
73 C5 Ryd(3d) 0.001359270 - 2.125086324 Hartree
74 C5 Ryd(3d) 0.001239428 - 2.197680716 Hartree
75 C5 Ryd(3d) 0.000290443 - 1.853580590 Hartree
76 C6 Cor(1s) 1.999994333 - -10.191373769 Hartree
77 C6 Val(2s) 1.042582239 - -0.168907766 Hartree
78 C6 Ryd(3s) 0.000739200 - 1.370637163 Hartree
79 C6 Ryd(4s) 0.000040682 - 4.318389022 Hartree
80 C6 Val(2p) 1.030262936 - -0.048077860 Hartree
81 C6 Ryd(3p) 0.001472102 - 0.676648315 Hartree
82 C6 Val(2p) 1.232770435 - -0.083018624 Hartree
83 C6 Ryd(3p) 0.002572071 - 0.794984856 Hartree
84 C6 Val(2p) 1.146273894 - -0.067644091 Hartree
85 C6 Ryd(3p) 0.001129434 - 0.639313438 Hartree
86 C6 Ryd(3d) 0.000246706 - 1.883591431 Hartree
87 C6 Ryd(3d) 0.000741156 - 2.241663004 Hartree
88 C6 Ryd(3d) 0.001504387 - 2.145201343 Hartree
89 C6 Ryd(3d) 0.001198585 - 2.231828117 Hartree
90 C6 Ryd(3d) 0.000388654 - 1.905597987 Hartree
91 C7 Cor(1s) 1.999994370 - -10.188880490 Hartree
92 C7 Val(2s) 1.049011252 - -0.170386414 Hartree
93 C7 Ryd(3s) 0.001008814 - 1.381212372 Hartree
94 C7 Ryd(4s) 0.000045876 - 4.319082527 Hartree
95 C7 Val(2p) 1.022079743 - -0.050277627 Hartree
96 C7 Ryd(3p) 0.002756761 - 0.706787818 Hartree
97 C7 Val(2p) 1.246594214 - -0.086354699 Hartree
98 C7 Ryd(3p) 0.003286899 - 0.821028511 Hartree
99 C7 Val(2p) 1.150146570 - -0.069572111 Hartree
100 C7 Ryd(3p) 0.001727057 - 0.661568799 Hartree
101 C7 Ryd(3d) 0.000216332 - 1.887913241 Hartree
102 C7 Ryd(3d) 0.000794064 - 2.247249365 Hartree
103 C7 Ryd(3d) 0.001490015 - 2.147237195 Hartree
104 C7 Ryd(3d) 0.001169205 - 2.243788071 Hartree
105 C7 Ryd(3d) 0.000370775 - 1.902885048 Hartree
106 C8 Cor(1s) 1.999994414 - -10.198779311 Hartree
107 C8 Val(2s) 1.145953520 - -0.219748628 Hartree
108 C8 Ryd(3s) 0.000268345 - 1.411317738 Hartree
109 C8 Ryd(4s) 0.000020715 - 4.089903308 Hartree
110 C8 Val(2p) 1.240643908 - -0.102470274 Hartree
111 C8 Ryd(3p) 0.001610755 - 0.647291799 Hartree
112 C8 Val(2p) 1.142198070 - -0.095195210 Hartree
113 C8 Ryd(3p) 0.000977351 - 0.560447354 Hartree
114 C8 Val(2p) 1.255340937 - -0.108223752 Hartree
115 C8 Ryd(3p) 0.000226748 - 0.625173687 Hartree
116 C8 Ryd(3d) 0.000933569 - 2.082482972 Hartree
117 C8 Ryd(3d) 0.000894294 - 1.984815863 Hartree
118 C8 Ryd(3d) 0.000563366 - 1.956531787 Hartree
119 C8 Ryd(3d) 0.000871423 - 2.112774889 Hartree
120 C8 Ryd(3d) 0.001043841 - 2.061094667 Hartree
121 H9 Val(1s) 0.741094994 - 0.100831059 Hartree
122 H9 Ryd(2s) 0.001158883 - 0.638860102 Hartree
123 H10 Val(1s) 0.751875943 - 0.077273559 Hartree
124 H10 Ryd(2s) 0.000639792 - 0.681872683 Hartree
125 H11 Val(1s) 0.735820094 - 0.084398641 Hartree
126 H11 Ryd(2s) 0.000774651 - 0.641268740 Hartree
127 H12 Val(1s) 0.783064750 - 0.082376063 Hartree
128 H12 Ryd(2s) 0.002315394 - 0.655128820 Hartree
129 H13 Val(1s) 0.799602174 - 0.066423383 Hartree
130 H13 Ryd(2s) 0.002135189 - 0.690449139 Hartree
131 H14 Val(1s) 0.760366140 - 0.098592305 Hartree
132 H14 Ryd(2s) 0.002008706 - 0.669637922 Hartree
133 H15 Val(1s) 0.754872242 - 0.104078274 Hartree
134 H15 Ryd(2s) 0.001975958 - 0.671681035 Hartree
135 H16 Val(1s) 0.767150383 - 0.096415499 Hartree
136 H16 Ryd(2s) 0.001643452 - 0.666730761 Hartree
137 H17 Val(1s) 0.769731797 - 0.093865039 Hartree
138 H17 Ryd(2s) 0.001652276 - 0.667082792 Hartree
139 H18 Val(1s) 0.763642736 - 0.101881641 Hartree
140 H18 Ryd(2s) 0.000760917 - 0.652030567 Hartree
141 H19 Val(1s) 0.769736142 - 0.098042181 Hartree
142 H19 Ryd(2s) 0.001009186 - 0.665752895 Hartree
143 H20 Val(1s) 0.771050759 - 0.096722851 Hartree
144 H20 Ryd(2s) 0.001017616 - 0.665235968 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)O1 s(100.00%) 1.999997876 - -19.142152918 Hartree
2 CR(1)C2 s(100.00%) 1.999995518 - -10.318113415 Hartree
3 CR(1)O3 s(100.00%) 1.999998016 - -19.164922793 Hartree
4 CR(1)C4 s(100.00%) 1.999994190 - -10.248051351 Hartree
5 CR(1)C5 s(100.00%) 1.999994530 - -10.180065844 Hartree
6 CR(1)C6 s(100.00%) 1.999994333 - -10.191373769 Hartree
7 CR(1)C7 s(100.00%) 1.999994370 - -10.188880490 Hartree
8 CR(1)C8 s(100.00%) 1.999994414 - -10.198779311 Hartree
9 LP(1)O1 s(57.15%)p0.75(42.79%)d0.00(0.06%) 1.977217247 - -0.544432827 Hartree
10 LP(2)O1 s(0.04%)p99.99(99.75%)d6.08(0.22%) 1.850922697 - -0.255209570 Hartree
11 LP(1)O3 s(13.41%)p6.45(86.50%)d0.01(0.09%) 1.934034639 - -0.357889644 Hartree
12 LP(2)O3 s(31.19%)p2.20(68.72%)d0.00(0.09%) 1.909034803 - -0.440763592 Hartree
13 BD(1)O1(C2) 1s(41.88%)p1.38(57.76%)d0.01(0.36%) 1.341512189 - -0.401091057 Hartree
14 BD(1)C2(O1) 2s(32.88%)p2.04(66.96%)d0.01(0.17%) 0.687617209 - 0.100030679 Hartree
15 BD(2)O1(C2) 1s(0.91%)p99.99(98.78%)d0.34(0.31%) 1.368179141 - -0.244836086 Hartree
16 BD(2)C2(O1) 2s(0.65%)p99.99(99.11%)d0.37(0.24%) 0.744158713 - -0.117839549 Hartree
17 BD(1)C2(O3) 2s(26.96%)p2.70(72.81%)d0.01(0.23%) 0.697633443 - -0.012861492 Hartree
18 BD(1)O3(C2) 3s(29.07%)p2.43(70.78%)d0.01(0.15%) 1.402822487 - -0.406544013 Hartree
19 BD(1)C2(C8) 2s(39.49%)p1.53(60.44%)d0.00(0.07%) 0.990729804 - -0.096241681 Hartree
20 BD(1)C8(C2) 8s(26.40%)p2.79(73.53%)d0.00(0.07%) 1.063678370 - -0.106936034 Hartree
21 BD(1)O3(C4) 3s(26.27%)p2.80(73.60%)d0.00(0.13%) 1.356646684 - -0.385598504 Hartree
22 BD(1)C4(O3) 4s(19.26%)p4.18(80.53%)d0.01(0.21%) 0.636351488 - -0.040620532 Hartree
23 BD(1)C4(C7) 4s(30.05%)p2.33(69.90%)d0.00(0.05%) 1.004558670 - -0.075502096 Hartree
24 BD(1)C7(C4) 7s(26.70%)p2.74(73.24%)d0.00(0.06%) 0.994237025 - -0.067105893 Hartree
25 BD(1)C4(H12) 4s(25.53%)p2.91(74.37%)d0.00(0.10%) 1.230775999 - -0.135654073 Hartree
26 BD(1)H12(C4) 12s(100.00%) 0.783036698 - 0.085813050 Hartree
27 BD(1)C4(H13) 4s(25.31%)p2.95(74.59%)d0.00(0.10%) 1.216280896 - -0.136844183 Hartree
28 BD(1)H13(C4) 13s(100.00%) 0.799576816 - 0.069637369 Hartree
29 BD(1)C5(C6) 5s(28.60%)p2.50(71.35%)d0.00(0.05%) 0.985436014 - -0.057748769 Hartree
30 BD(1)C6(C5) 6s(27.46%)p2.64(72.49%)d0.00(0.05%) 1.009847988 - -0.065080782 Hartree
31 BD(1)C5(H18) 5s(23.96%)p3.17(75.95%)d0.00(0.09%) 1.231419978 - -0.108625945 Hartree
32 BD(1)H18(C5) 18s(100.00%) 0.763642649 - 0.102078364 Hartree
33 BD(1)C5(H19) 5s(23.73%)p3.21(76.18%)d0.00(0.09%) 1.229104779 - -0.109848304 Hartree
34 BD(1)H19(C5) 19s(100.00%) 0.769735010 - 0.098750814 Hartree
35 BD(1)C5(H20) 5s(23.70%)p3.22(76.21%)d0.00(0.09%) 1.227882629 - -0.109870012 Hartree
36 BD(1)H20(C5) 20s(100.00%) 0.771049623 - 0.097431671 Hartree
37 BD(1)C6(C7) 6s(27.25%)p2.67(72.70%)d0.00(0.05%) 0.990064787 - -0.062285129 Hartree
38 BD(1)C7(C6) 7s(27.66%)p2.61(72.29%)d0.00(0.05%) 1.003374768 - -0.062614344 Hartree
39 BD(1)C6(H16) 6s(22.69%)p3.40(77.22%)d0.00(0.09%) 1.229170016 - -0.111753653 Hartree
40 BD(1)H16(C6) 16s(100.00%) 0.767144626 - 0.098019787 Hartree
41 BD(1)C6(H17) 6s(22.63%)p3.41(77.28%)d0.00(0.09%) 1.226894586 - -0.111809897 Hartree
42 BD(1)H17(C6) 17s(100.00%) 0.769726080 - 0.095459446 Hartree
43 BD(1)C7(H14) 7s(22.79%)p3.39(77.13%)d0.00(0.08%) 1.234866854 - -0.114223503 Hartree
44 BD(1)H14(C7) 14s(100.00%) 0.760357448 - 0.100572741 Hartree
45 BD(1)C7(H15) 7s(22.89%)p3.36(77.02%)d0.00(0.08%) 1.239731075 - -0.114088258 Hartree
46 BD(1)H15(C7) 15s(100.00%) 0.754863589 - 0.106067884 Hartree
47 BD(1)C8(H9) 8s(25.40%)p2.93(74.53%)d0.00(0.08%) 1.251714174 - -0.131210466 Hartree
48 BD(1)H9(C8) 9s(100.00%) 0.741094243 - 0.101427062 Hartree
49 BD(1)C8(H10) 8s(24.28%)p3.12(75.64%)d0.00(0.08%) 1.232639976 - -0.134662597 Hartree
50 BD(1)H10(C8) 10s(100.00%) 0.751875672 - 0.077624238 Hartree
51 BD(1)C8(H11) 8s(23.91%)p3.18(76.01%)d0.00(0.08%) 1.240393574 - -0.136389688 Hartree
52 BD(1)H11(C8) 11s(100.00%) 0.735819848 - 0.084738126 Hartree
53 RY(1)O1 s(0.49%)p99.99(99.13%)d0.79(0.38%) 0.001867567 - 1.190528291 Hartree
54 RY(2)O1 s(47.74%)p0.99(47.22%)d0.11(5.04%) 0.000384494 - 1.626547255 Hartree
55 RY(3)O1 s(28.57%)p2.12(60.62%)d0.38(10.81%) 0.000249760 - 1.558095675 Hartree
56 RY(4)O1 s(25.35%)p1.13(28.71%)d1.81(45.95%) 0.000075887 - 2.418124601 Hartree
57 RY(5)O1 s(58.06%)p0.67(38.98%)d0.05(2.96%) 0.000030387 - 1.647537291 Hartree
58 RY(6)O1 s(3.05%)p0.60(1.82%)d31.16(95.12%) 0.000023705 - 2.087279573 Hartree
59 RY(7)O1 s(0.74%)p1.50(1.11%)d99.99(98.15%) 0.000009401 - 1.902332413 Hartree
60 RY(8)O1 s(0.55%)p5.56(3.03%)d99.99(96.42%) 0.000003161 - 2.044629827 Hartree
61 RY(9)O1 s(16.59%)p0.23(3.88%)d4.79(79.53%) 0.000000372 - 2.017882504 Hartree
62 RY(10)O1 s(18.89%)p0.87(16.41%)d3.42(64.70%) 0.000000315 - 2.878706533 Hartree
63 RY(1)C2 s(14.33%)p5.93(84.92%)d0.05(0.75%) 0.019309684 - 0.739207442 Hartree
64 RY(2)C2 s(3.10%)p18.88(58.60%)d12.34(38.30%) 0.009532438 - 1.401391898 Hartree
65 RY(3)C2 s(4.99%)p6.77(33.78%)d12.28(61.23%) 0.003236893 - 1.751558842 Hartree
66 RY(4)C2 s(4.27%)p12.76(54.47%)d9.67(41.26%) 0.002596829 - 1.521155400 Hartree
67 RY(5)C2 s(0.63%)p2.79(1.76%)d99.99(97.61%) 0.001899484 - 2.405620300 Hartree
68 RY(6)C2 s(9.77%)p2.22(21.68%)d7.01(68.55%) 0.000593377 - 1.761058187 Hartree
69 RY(7)C2 s(38.19%)p0.19(7.31%)d1.43(54.50%) 0.000410661 - 1.607923699 Hartree
70 RY(8)C2 s(40.44%)p0.72(29.09%)d0.75(30.48%) 0.000128714 - 1.313476154 Hartree
71 RY(9)C2 s(77.50%)p0.09(7.26%)d0.20(15.24%) 0.000108759 - 3.640265850 Hartree
72 RY(10)C2 s(6.79%)p0.27(1.83%)d13.46(91.38%) 0.000006392 - 2.242985326 Hartree
73 RY(1)O3 s(7.01%)p12.98(90.96%)d0.29(2.03%) 0.002973466 - 1.213818982 Hartree
74 RY(2)O3 s(32.83%)p1.73(56.65%)d0.32(10.52%) 0.002044568 - 1.207171384 Hartree
75 RY(3)O3 s(49.55%)p0.78(38.53%)d0.24(11.91%) 0.000897931 - 1.923782161 Hartree
76 RY(4)O3 s(9.79%)p7.03(68.81%)d2.19(21.40%) 0.000257472 - 1.819690739 Hartree
77 RY(5)O3 s(0.22%)p8.29(1.79%)d99.99(97.99%) 0.000094348 - 2.086845796 Hartree
78 RY(6)O3 s(29.07%)p0.47(13.55%)d1.97(57.38%) 0.000030915 - 2.551259368 Hartree
79 RY(7)O3 s(3.03%)p0.69(2.10%)d31.33(94.87%) 0.000020239 - 2.095396667 Hartree
80 RY(8)O3 s(58.01%)p0.15(8.72%)d0.57(33.28%) 0.000006441 - 3.153683591 Hartree
81 RY(9)O3 s(3.86%)p3.19(12.30%)d21.75(83.85%) 0.000003835 - 2.002920098 Hartree
82 RY(10)O3 s(6.70%)p1.04(6.98%)d12.89(86.32%) 0.000003607 - 2.069636313 Hartree
83 RY(1)C4 s(11.26%)p7.01(78.92%)d0.87(9.82%) 0.002331313 - 0.893318999 Hartree
84 RY(2)C4 s(0.09%)p99.99(84.43%)d99.99(15.48%) 0.001927148 - 1.029558551 Hartree
85 RY(3)C4 s(39.10%)p0.35(13.59%)d1.21(47.31%) 0.001515898 - 1.577163434 Hartree
86 RY(4)C4 s(0.56%)p1.89(1.05%)d99.99(98.39%) 0.001389122 - 1.993292492 Hartree
87 RY(5)C4 s(1.84%)p39.47(72.53%)d13.95(25.63%) 0.000582059 - 1.198867088 Hartree
88 RY(6)C4 s(45.91%)p0.05(2.42%)d1.13(51.67%) 0.000177304 - 1.813251968 Hartree
89 RY(7)C4 s(7.28%)p1.89(13.76%)d10.85(78.96%) 0.000084316 - 1.859824617 Hartree
90 RY(8)C4 s(2.99%)p9.87(29.47%)d22.62(67.54%) 0.000054771 - 1.846444628 Hartree
91 RY(9)C4 s(66.62%)p0.05(3.00%)d0.46(30.38%) 0.000007895 - 3.495830639 Hartree
92 RY(10)C4 s(24.21%)p0.06(1.44%)d3.07(74.35%) 0.000004155 - 2.507310464 Hartree
93 RY(1)C5 s(1.26%)p68.69(86.85%)d9.40(11.89%) 0.001980302 - 0.919360741 Hartree
94 RY(2)C5 s(0.00%)p1.00(80.95%)d0.24(19.05%) 0.001353645 - 0.961427932 Hartree
95 RY(3)C5 s(69.85%)p0.23(16.09%)d0.20(14.07%) 0.000135873 - 1.672440863 Hartree
96 RY(4)C5 s(20.07%)p3.89(78.15%)d0.09(1.78%) 0.000089708 - 0.738373289 Hartree
97 RY(5)C5 s(0.00%)p1.00(6.01%)d15.65(93.99%) 0.000008993 - 1.778784982 Hartree
98 RY(6)C5 s(14.31%)p0.69(9.91%)d5.29(75.78%) 0.000003776 - 1.736914126 Hartree
99 RY(7)C5 s(5.63%)p0.34(1.89%)d16.44(92.48%) 0.000000433 - 2.218356693 Hartree
100 RY(8)C5 s(1.13%)p11.54(12.99%)d76.32(85.88%) 0.000001187 - 1.914161264 Hartree
101 RY(9)C5 s(68.32%)p0.07(5.03%)d0.39(26.65%) 0.000001107 - 3.257242584 Hartree
102 RY(10)C5 s(19.43%)p0.13(2.45%)d4.02(78.12%) 0.000000060 - 2.398870368 Hartree
103 RY(1)C6 s(0.00%)p1.00(87.08%)d0.15(12.92%) 0.002772014 - 1.073291362 Hartree
104 RY(2)C6 s(9.70%)p8.33(80.86%)d0.97(9.44%) 0.001978314 - 0.930416375 Hartree
105 RY(3)C6 s(6.10%)p11.06(67.43%)d4.34(26.47%) 0.000761758 - 1.098350616 Hartree
106 RY(4)C6 s(0.00%)p1.00(0.06%)d99.99(99.93%) 0.000199561 - 1.860665631 Hartree
107 RY(5)C6 s(28.03%)p0.33(9.32%)d2.24(62.65%) 0.000160439 - 2.239919096 Hartree
108 RY(6)C6 s(7.81%)p2.14(16.75%)d9.66(75.44%) 0.000040110 - 2.061643295 Hartree
109 RY(7)C6 s(64.58%)p0.37(23.71%)d0.18(11.70%) 0.000023404 - 1.266865554 Hartree
110 RY(8)C6 s(68.76%)p0.02(1.56%)d0.43(29.68%) 0.000004980 - 3.423671687 Hartree
111 RY(9)C6 s(0.29%)p44.19(12.92%)d99.99(86.78%) 0.000003275 - 1.918821424 Hartree
112 RY(10)C6 s(14.70%)p0.04(0.60%)d5.76(84.70%) 0.000001247 - 2.317490759 Hartree
113 RY(1)C7 s(0.00%)p1.00(89.36%)d0.12(10.64%) 0.003299712 - 1.061575146 Hartree
114 RY(2)C7 s(0.30%)p99.99(97.65%)d6.79(2.05%) 0.002635510 - 0.756972558 Hartree
115 RY(3)C7 s(16.15%)p4.49(72.49%)d0.70(11.37%) 0.001883838 - 0.961561251 Hartree
116 RY(4)C7 s(75.58%)p0.18(13.91%)d0.14(10.52%) 0.000247823 - 1.431687702 Hartree
117 RY(5)C7 s(0.14%)p0.94(0.13%)d99.99(99.72%) 0.000186822 - 1.870208944 Hartree
118 RY(6)C7 s(15.53%)p0.48(7.49%)d4.96(76.98%) 0.000141637 - 2.348878433 Hartree
119 RY(7)C7 s(10.87%)p0.47(5.15%)d7.73(83.98%) 0.000057738 - 2.138849254 Hartree
120 RY(8)C7 s(0.48%)p22.40(10.71%)d99.99(88.81%) 0.000025634 - 1.961488257 Hartree
121 RY(9)C7 s(59.69%)p0.05(3.02%)d0.62(37.29%) 0.000008265 - 3.278632140 Hartree
122 RY(10)C7 s(21.22%)p0.02(0.41%)d3.69(78.37%) 0.000000877 - 2.490340409 Hartree
123 RY(1)C8 s(0.67%)p99.99(98.61%)d1.08(0.72%) 0.001705390 - 0.675246689 Hartree
124 RY(2)C8 s(29.41%)p2.16(63.50%)d0.24(7.08%) 0.000743736 - 0.911409642 Hartree
125 RY(3)C8 s(0.12%)p99.99(28.88%)d99.99(71.00%) 0.000294865 - 1.657969026 Hartree
126 RY(4)C8 s(1.92%)p9.60(18.40%)d41.55(79.68%) 0.000220329 - 1.840480966 Hartree
127 RY(5)C8 s(42.01%)p0.62(25.90%)d0.76(32.08%) 0.000087433 - 1.751995812 Hartree
128 RY(6)C8 s(17.34%)p2.39(41.52%)d2.37(41.13%) 0.000037593 - 1.408043057 Hartree
129 RY(7)C8 s(19.63%)p0.51(9.97%)d3.59(70.40%) 0.000025916 - 2.331133147 Hartree
130 RY(8)C8 s(0.05%)p54.55(2.54%)d99.99(97.42%) 0.000003821 - 1.874815528 Hartree
131 RY(9)C8 s(87.96%)p0.08(6.72%)d0.06(5.31%) 0.000001450 - 3.046932305 Hartree
132 RY(10)C8 s(0.91%)p4.69(4.25%)d99.99(94.85%) 0.000000213 - 2.017368810 Hartree
133 RY(1)H9 s(100.00%) 0.001159634 - 0.638264098 Hartree
134 RY(1)H10 s(100.00%) 0.000640064 - 0.681522004 Hartree
135 RY(1)H11 s(100.00%) 0.000774897 - 0.640929255 Hartree
136 RY(1)H12 s(100.00%) 0.002343446 - 0.651691833 Hartree
137 RY(1)H13 s(100.00%) 0.002160547 - 0.687235153 Hartree
138 RY(1)H14 s(100.00%) 0.002017399 - 0.667657486 Hartree
139 RY(1)H15 s(100.00%) 0.001984611 - 0.669691426 Hartree
140 RY(1)H16 s(100.00%) 0.001649208 - 0.665126472 Hartree
141 RY(1)H17 s(100.00%) 0.001657993 - 0.665488385 Hartree
142 RY(1)H18 s(100.00%) 0.000761004 - 0.651833844 Hartree
143 RY(1)H19 s(100.00%) 0.001010317 - 0.665044261 Hartree
144 RY(1)H20 s(100.00%) 0.001018751 - 0.664527148 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)O1 433 1.999997876 - -19.142152918 Hartree
2 CR(1)C2 434 1.999995518 - -10.318113415 Hartree
3 CR(1)O3 435 1.999998016 - -19.164922793 Hartree
4 CR(1)C4 436 1.999994190 - -10.248051351 Hartree
5 CR(1)C5 437 1.999994530 - -10.180065844 Hartree
6 CR(1)C6 438 1.999994333 - -10.191373769 Hartree
7 CR(1)C7 439 1.999994370 - -10.188880490 Hartree
8 CR(1)C8 440 1.999994414 - -10.198779311 Hartree
9 LP(1)O1 441 1.977217247 - -0.544432827 Hartree
10 LP(2)O1 442 1.850922697 - -0.255209570 Hartree
11 LP(1)O3 443 1.934034639 - -0.357889644 Hartree
12 LP(2)O3 444 1.909034803 - -0.440763592 Hartree
13 BD(1)O1-C2 445, 446 1.998073334 - -0.915449675 Hartree
14 BD(2)O1-C2 447, 448 1.988449290 - -0.393191336 Hartree
15 BD(1)C2-O3 449, 450 1.990699724 - -0.767392754 Hartree
16 BD(1)C2-C8 451, 452 1.992976148 - -0.581059551 Hartree
17 BD(1)O3-C4 453, 454 1.970246548 - -0.703657998 Hartree
18 BD(1)C4-C7 455, 456 1.985211464 - -0.536675894 Hartree
19 BD(1)C4-H12 457, 458 1.989097977 - -0.491033789 Hartree
20 BD(1)C4-H13 459, 460 1.989151142 - -0.495279246 Hartree
21 BD(1)C5-C6 461, 462 1.989637042 - -0.512983862 Hartree
22 BD(1)C5-H18 463, 464 1.990311139 - -0.464013222 Hartree
23 BD(1)C5-H19 465, 466 1.991149189 - -0.463508638 Hartree
24 BD(1)C5-H20 467, 468 1.991206937 - -0.463800332 Hartree
25 BD(1)C6-C7 469, 470 1.981096844 - -0.513631851 Hartree
26 BD(1)C6-H16 471, 472 1.981980180 - -0.461793112 Hartree
27 BD(1)C6-H17 473, 474 1.982171006 - -0.462324557 Hartree
28 BD(1)C7-H14 475, 476 1.980275870 - -0.462149288 Hartree
29 BD(1)C7-H15 477, 478 1.979880832 - -0.460921484 Hartree
30 BD(1)C8-H9 479, 480 1.986999437 - -0.484998342 Hartree
31 BD(1)C8-H10 481, 482 1.977686319 - -0.490584101 Hartree
32 BD(1)C8-H11 483, 484 1.970657904 - -0.486312137 Hartree
33 BD*(1)O1-C2 0.031056064 - 0.614389297 Hartree
34 BD*(2)O1-C2 0.123888565 - 0.030515701 Hartree
35 BD*(1)C2-O3 0.109756207 - 0.347987249 Hartree
36 BD*(1)C2-C8 0.061432026 - 0.377881836 Hartree
37 BD*(1)O3-C4 0.022751624 - 0.277438961 Hartree
38 BD*(1)C4-C7 0.013584231 - 0.394067905 Hartree
39 BD*(1)C4-H12 0.024714721 - 0.441192766 Hartree
40 BD*(1)C4-H13 0.026706570 - 0.428072432 Hartree
41 BD*(1)C5-C6 0.005646961 - 0.390154311 Hartree
42 BD*(1)C5-H18 0.004751488 - 0.457465642 Hartree
43 BD*(1)C5-H19 0.007690600 - 0.452411149 Hartree
44 BD*(1)C5-H20 0.007725315 - 0.451361991 Hartree
45 BD*(1)C6-C7 0.012342711 - 0.388732379 Hartree
46 BD*(1)C6-H16 0.014334462 - 0.448059246 Hartree
47 BD*(1)C6-H17 0.014449660 - 0.445974105 Hartree
48 BD*(1)C7-H14 0.014948431 - 0.448498525 Hartree
49 BD*(1)C7-H15 0.014713832 - 0.452901110 Hartree
50 BD*(1)C8-H9 0.005808981 - 0.455214938 Hartree
51 BD*(1)C8-H10 0.006829329 - 0.433545742 Hartree
52 BD*(1)C8-H11 0.005555518 - 0.434660576 Hartree
53 RY(1)O1 485 0.001867567 - 1.190528291 Hartree
54 RY(2)O1 486 0.000384494 - 1.626547255 Hartree
55 RY(3)O1 487 0.000249760 - 1.558095675 Hartree
56 RY(4)O1 488 0.000075887 - 2.418124601 Hartree
57 RY(5)O1 489 0.000030387 - 1.647537291 Hartree
58 RY(6)O1 490 0.000023705 - 2.087279573 Hartree
59 RY(7)O1 491 0.000009401 - 1.902332413 Hartree
60 RY(8)O1 492 0.000003161 - 2.044629827 Hartree
61 RY(9)O1 493 0.000000372 - 2.017882504 Hartree
62 RY(10)O1 494 0.000000315 - 2.878706533 Hartree
63 RY(1)C2 495 0.019309684 - 0.739207442 Hartree
64 RY(2)C2 496 0.009532438 - 1.401391898 Hartree
65 RY(3)C2 497 0.003236893 - 1.751558842 Hartree
66 RY(4)C2 498 0.002596829 - 1.521155400 Hartree
67 RY(5)C2 499 0.001899484 - 2.405620300 Hartree
68 RY(6)C2 500 0.000593377 - 1.761058187 Hartree
69 RY(7)C2 501 0.000410661 - 1.607923699 Hartree
70 RY(8)C2 502 0.000128714 - 1.313476154 Hartree
71 RY(9)C2 503 0.000108759 - 3.640265850 Hartree
72 RY(10)C2 504 0.000006392 - 2.242985326 Hartree
73 RY(1)O3 505 0.002973466 - 1.213818982 Hartree
74 RY(2)O3 506 0.002044568 - 1.207171384 Hartree
75 RY(3)O3 507 0.000897931 - 1.923782161 Hartree
76 RY(4)O3 508 0.000257472 - 1.819690739 Hartree
77 RY(5)O3 509 0.000094348 - 2.086845796 Hartree
78 RY(6)O3 510 0.000030915 - 2.551259368 Hartree
79 RY(7)O3 511 0.000020239 - 2.095396667 Hartree
80 RY(8)O3 512 0.000006441 - 3.153683591 Hartree
81 RY(9)O3 513 0.000003835 - 2.002920098 Hartree
82 RY(10)O3 514 0.000003607 - 2.069636313 Hartree
83 RY(1)C4 515 0.002331313 - 0.893318999 Hartree
84 RY(2)C4 516 0.001927148 - 1.029558551 Hartree
85 RY(3)C4 517 0.001515898 - 1.577163434 Hartree
86 RY(4)C4 518 0.001389122 - 1.993292492 Hartree
87 RY(5)C4 519 0.000582059 - 1.198867088 Hartree
88 RY(6)C4 520 0.000177304 - 1.813251968 Hartree
89 RY(7)C4 521 0.000084316 - 1.859824617 Hartree
90 RY(8)C4 522 0.000054771 - 1.846444628 Hartree
91 RY(9)C4 523 0.000007895 - 3.495830639 Hartree
92 RY(10)C4 524 0.000004155 - 2.507310464 Hartree
93 RY(1)C5 525 0.001980302 - 0.919360741 Hartree
94 RY(2)C5 526 0.001353645 - 0.961427932 Hartree
95 RY(3)C5 527 0.000135873 - 1.672440863 Hartree
96 RY(4)C5 528 0.000089708 - 0.738373289 Hartree
97 RY(5)C5 529 0.000008993 - 1.778784982 Hartree
98 RY(6)C5 530 0.000003776 - 1.736914126 Hartree
99 RY(7)C5 531 0.000000433 - 2.218356693 Hartree
100 RY(8)C5 532 0.000001187 - 1.914161264 Hartree
101 RY(9)C5 533 0.000001107 - 3.257242584 Hartree
102 RY(10)C5 534 0.000000060 - 2.398870368 Hartree
103 RY(1)C6 535 0.002772014 - 1.073291362 Hartree
104 RY(2)C6 536 0.001978314 - 0.930416375 Hartree
105 RY(3)C6 537 0.000761758 - 1.098350616 Hartree
106 RY(4)C6 538 0.000199561 - 1.860665631 Hartree
107 RY(5)C6 539 0.000160439 - 2.239919096 Hartree
108 RY(6)C6 540 0.000040110 - 2.061643295 Hartree
109 RY(7)C6 541 0.000023404 - 1.266865554 Hartree
110 RY(8)C6 542 0.000004980 - 3.423671687 Hartree
111 RY(9)C6 543 0.000003275 - 1.918821424 Hartree
112 RY(10)C6 544 0.000001247 - 2.317490759 Hartree
113 RY(1)C7 545 0.003299712 - 1.061575146 Hartree
114 RY(2)C7 546 0.002635510 - 0.756972558 Hartree
115 RY(3)C7 547 0.001883838 - 0.961561251 Hartree
116 RY(4)C7 548 0.000247823 - 1.431687702 Hartree
117 RY(5)C7 549 0.000186822 - 1.870208944 Hartree
118 RY(6)C7 550 0.000141637 - 2.348878433 Hartree
119 RY(7)C7 551 0.000057738 - 2.138849254 Hartree
120 RY(8)C7 552 0.000025634 - 1.961488257 Hartree
121 RY(9)C7 553 0.000008265 - 3.278632140 Hartree
122 RY(10)C7 554 0.000000877 - 2.490340409 Hartree
123 RY(1)C8 555 0.001705390 - 0.675246689 Hartree
124 RY(2)C8 556 0.000743736 - 0.911409642 Hartree
125 RY(3)C8 557 0.000294865 - 1.657969026 Hartree
126 RY(4)C8 558 0.000220329 - 1.840480966 Hartree
127 RY(5)C8 559 0.000087433 - 1.751995812 Hartree
128 RY(6)C8 560 0.000037593 - 1.408043057 Hartree
129 RY(7)C8 561 0.000025916 - 2.331133147 Hartree
130 RY(8)C8 562 0.000003821 - 1.874815528 Hartree
131 RY(9)C8 563 0.000001450 - 3.046932305 Hartree
132 RY(10)C8 564 0.000000213 - 2.017368810 Hartree
133 RY(1)H9 565 0.001159634 - 0.638264098 Hartree
134 RY(1)H10 566 0.000640064 - 0.681522004 Hartree
135 RY(1)H11 567 0.000774897 - 0.640929255 Hartree
136 RY(1)H12 568 0.002343446 - 0.651691833 Hartree
137 RY(1)H13 569 0.002160547 - 0.687235153 Hartree
138 RY(1)H14 570 0.002017399 - 0.667657486 Hartree
139 RY(1)H15 571 0.001984611 - 0.669691426 Hartree
140 RY(1)H16 572 0.001649208 - 0.665126472 Hartree
141 RY(1)H17 573 0.001657993 - 0.665488385 Hartree
142 RY(1)H18 574 0.000761004 - 0.651833844 Hartree
143 RY(1)H19 575 0.001010317 - 0.665044261 Hartree
144 RY(1)H20 576 0.001018751 - 0.664527148 Hartree

Quote

YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859