WebMO Job Summary

126970: C4H4O furan C2v, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C4H4O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -230.093737444 Hartree
Dipole Moment 0.7134 Debye
Server class (127767)
CPU time 20 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.4824521 0.31630055550
b 9.3165860 0.31076785794
c 4.6993937 0.15675490075

Partial Charges

Atom Symbol Charge
1 C 0.047978  
2 C -0.092401  
3 C -0.092401  
4 C 0.047978  
5 O -0.310725  
6 H 0.110234  
7 H 0.089552  
8 H 0.089552  
9 H 0.110234  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -19.19439
2 B2 2 - -10.2234
3 A1 2 - -10.22338
4 A1 2 - -10.17495
5 B2 2 - -10.17452
6 A1 2 - -1.11718
7 A1 2 - -0.80715
8 B2 2 - -0.75215
9 B2 2 - -0.606
10 A1 2 - -0.57605
11 A1 2 - -0.5492
12 B1 2 - -0.45641
13 B2 2 - -0.45234
14 B2 2 - -0.41932
15 A1 2 - -0.40598
16 A1 2 - -0.38175
17 B1 2 - -0.28828
18 A2 2 - -0.23905
19 B1 0 - -0.00505
20 A1 0 - 0.00966
21 B2 0 - 0.02544
22 A1 0 - 0.03095
23 B2 0 - 0.04699
24 A2 0 - 0.04758
25 A1 0 - 0.05258
26 B1 0 - 0.05912
27 A1 0 - 0.07505
28 A2 0 - 0.09067
29 B2 0 - 0.10179
30 B1 0 - 0.10483
31 A1 0 - 0.10944
32 B2 0 - 0.14573
33 A2 0 - 0.1549
34 A1 0 - 0.15583
35 B2 0 - 0.16159
36 A1 0 - 0.17355
37 A1 0 - 0.19243
38 B2 0 - 0.19731
39 B2 0 - 0.21174
40 B2 0 - 0.22148
41 B2 0 - 0.22982
42 A1 0 - 0.23229
43 B1 0 - 0.25476
44 A1 0 - 0.27007
45 A1 0 - 0.30356
46 B2 0 - 0.31979
47 A1 0 - 0.35777
48 B2 0 - 0.40844
49 B2 0 - 0.42486
50 A1 0 - 0.43882
51 A1 0 - 0.47617
52 B1 0 - 0.48786
53 B2 0 - 0.4932
54 A2 0 - 0.5366
55 A1 0 - 0.54963
56 B1 0 - 0.56202
57 B1 0 - 0.57539
58 B2 0 - 0.58933
59 A1 0 - 0.61132
60 A2 0 - 0.61715
61 A1 0 - 0.65063
62 B2 0 - 0.67004
63 B1 0 - 0.70343
64 B2 0 - 0.72187
65 A1 0 - 0.74271
66 A2 0 - 0.75285
67 A1 0 - 0.77659
68 B2 0 - 0.78052
69 B2 0 - 0.79047
70 B2 0 - 0.82837
71 A2 0 - 0.86452
72 A1 0 - 0.88549
73 B1 0 - 0.90739
74 A1 0 - 0.96487
75 B2 0 - 1.02189
76 A1 0 - 1.06147
77 B1 0 - 1.09288
78 B2 0 - 1.13189
79 B1 0 - 1.13738
80 A1 0 - 1.16022
81 A2 0 - 1.18066
82 A1 0 - 1.19055
83 A2 0 - 1.24656
84 B2 0 - 1.27757
85 A1 0 - 1.28816
86 B2 0 - 1.29918
87 A1 0 - 1.38145
88 B2 0 - 1.40758
89 A1 0 - 1.43522
90 B2 0 - 1.44544
91 B2 0 - 1.49319
92 A1 0 - 1.57525
93 B2 0 - 1.62283
94 B1 0 - 1.64774
95 B1 0 - 1.73482
96 A1 0 - 1.78681
97 A2 0 - 1.81263
98 A2 0 - 1.94053
99 B1 0 - 2.07091
100 A1 0 - 2.10582
101 A2 0 - 2.14513
102 B2 0 - 2.23771
103 A1 0 - 2.2613
104 A1 0 - 2.34629
105 B2 0 - 2.38928
106 B2 0 - 2.42696
107 A1 0 - 2.49656
108 B2 0 - 2.60841
109 B2 0 - 2.69373
110 B1 0 - 2.71213
111 A1 0 - 2.71825
112 A1 0 - 2.75931
113 A2 0 - 2.78127
114 B1 0 - 2.8229
115 B2 0 - 2.82646
116 A1 0 - 2.88109
117 A2 0 - 2.98462
118 A1 0 - 3.01804
119 B1 0 - 3.08685
120 A1 0 - 3.12093
121 B2 0 - 3.14371
122 A2 0 - 3.2012
123 B2 0 - 3.23059
124 B1 0 - 3.23411
125 A1 0 - 3.31828
126 B1 0 - 3.36344
127 A2 0 - 3.37929
128 A1 0 - 3.48165
129 B2 0 - 3.48556
130 B2 0 - 3.53275
131 A1 0 - 3.55277
132 A2 0 - 3.55646
133 B1 0 - 3.5976
134 B2 0 - 3.60056
135 A2 0 - 3.64301
136 A1 0 - 3.66321
137 B2 0 - 3.68456
138 A1 0 - 3.69173
139 B2 0 - 3.69723
140 A1 0 - 3.9093
141 B2 0 - 3.91837
142 A1 0 - 4.04339
143 B2 0 - 4.04837
144 B2 0 - 4.45561
145 A1 0 - 4.60225
146 B2 0 - 4.9098
147 B1 0 - 4.97063
148 A1 0 - 5.47277
149 B2 0 - 5.92713
150 B1 0 - 6.91475
151 A2 0 - 6.93231
152 A1 0 - 7.05125
153 A1 0 - 7.32645
154 B2 0 - 7.41928
155 A1 0 - 23.73192
156 B2 0 - 23.93101
157 A1 0 - 24.11625
158 B2 0 - 24.12938
159 A1 0 - 49.94227
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.11916  
2 C -0.30590  
3 C -0.30590  
4 C 0.11916  
5 O -0.46469  
6 H 0.19751  
7 H 0.22157  
8 H 0.22157  
9 H 0.19751  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999066002 - -10.096441420
2 C1 Val(2S) 0.931794088 - -0.196508726
3 C1 Ryd(3S) 0.001492810 - 0.971288979
4 C1 Ryd(4S) 0.000142619 - 1.203357443
5 C1 Ryd(5S) 0.000013405 - 21.947535539
6 C1 Val(2p) 1.054498736 - -0.133708348
7 C1 Ryd(4p) 0.003829419 - 0.545393909
8 C1 Ryd(3p) 0.000511992 - 0.437843663
9 C1 Ryd(5p) 0.000105711 - 2.470915237
10 C1 Val(2p) 0.919076283 - -0.049937980
11 C1 Ryd(4p) 0.004544553 - 1.172257274
12 C1 Ryd(3p) 0.000334601 - 0.725620731
13 C1 Ryd(5p) 0.000112681 - 2.701263587
14 C1 Val(2p) 0.950320100 - -0.060792975
15 C1 Ryd(4p) 0.007855770 - 0.942170410
16 C1 Ryd(3p) 0.000910241 - 0.619184235
17 C1 Ryd(5p) 0.000255113 - 2.625400312
18 C1 Ryd(3d) 0.000500240 - 1.815130111
19 C1 Ryd(4d) 0.000181735 - 2.444935850
20 C1 Ryd(3d) 0.000623991 - 1.860803911
21 C1 Ryd(4d) 0.000072240 - 2.510831309
22 C1 Ryd(3d) 0.001489430 - 2.482070854
23 C1 Ryd(4d) 0.000335083 - 3.251186354
24 C1 Ryd(3d) 0.001295939 - 2.127501262
25 C1 Ryd(4d) 0.000214965 - 2.876779815
26 C1 Ryd(3d) 0.000974852 - 2.504575097
27 C1 Ryd(4d) 0.000283674 - 3.032624472
28 C2 Cor(1S) 1.999149522 - -10.032096327
29 C2 Val(2S) 0.971071668 - -0.182375337
30 C2 Ryd(3S) 0.001355823 - 0.954716374
31 C2 Ryd(4S) 0.000121207 - 1.396664377
32 C2 Ryd(5S) 0.000006622 - 21.842322723
33 C2 Val(2p) 1.081705645 - -0.117742301
34 C2 Ryd(4p) 0.002040841 - 0.493373983
35 C2 Ryd(3p) 0.000357717 - 0.353502793
36 C2 Ryd(5p) 0.000036388 - 2.692049437
37 C2 Val(2p) 1.086466396 - -0.064092571
38 C2 Ryd(4p) 0.003723478 - 0.855557391
39 C2 Ryd(3p) 0.000337164 - 0.523990409
40 C2 Ryd(5p) 0.000142091 - 3.185553248
41 C2 Val(2p) 1.148465181 - -0.070949769
42 C2 Ryd(4p) 0.004594728 - 1.041316962
43 C2 Ryd(3p) 0.000369086 - 0.548592078
44 C2 Ryd(5p) 0.000126571 - 3.208850928
45 C2 Ryd(3d) 0.000315886 - 1.320090211
46 C2 Ryd(4d) 0.000092672 - 3.025127331
47 C2 Ryd(3d) 0.000660538 - 1.313296731
48 C2 Ryd(4d) 0.000089035 - 3.015725220
49 C2 Ryd(3d) 0.000601550 - 1.863852808
50 C2 Ryd(4d) 0.000667178 - 3.562339380
51 C2 Ryd(3d) 0.001639672 - 1.758360686
52 C2 Ryd(4d) 0.000113644 - 3.298538344
53 C2 Ryd(3d) 0.001353653 - 2.088208939
54 C2 Ryd(4d) 0.000296910 - 3.477318821
55 C3 Cor(1S) 1.999149522 - -10.032096327
56 C3 Val(2S) 0.971071668 - -0.182375337
57 C3 Ryd(3S) 0.001355823 - 0.954716372
58 C3 Ryd(4S) 0.000121207 - 1.396664333
59 C3 Ryd(5S) 0.000006622 - 21.842322768
60 C3 Val(2p) 1.081705645 - -0.117742301
61 C3 Ryd(4p) 0.002040841 - 0.493373983
62 C3 Ryd(3p) 0.000357717 - 0.353502793
63 C3 Ryd(5p) 0.000036388 - 2.692049437
64 C3 Val(2p) 1.086466396 - -0.064092571
65 C3 Ryd(4p) 0.003723478 - 0.855557391
66 C3 Ryd(3p) 0.000337164 - 0.523990409
67 C3 Ryd(5p) 0.000142091 - 3.185553248
68 C3 Val(2p) 1.148465181 - -0.070949769
69 C3 Ryd(4p) 0.004594728 - 1.041316962
70 C3 Ryd(3p) 0.000369086 - 0.548592077
71 C3 Ryd(5p) 0.000126571 - 3.208850928
72 C3 Ryd(3d) 0.000315886 - 1.320090211
73 C3 Ryd(4d) 0.000092672 - 3.025127331
74 C3 Ryd(3d) 0.000660538 - 1.313296731
75 C3 Ryd(4d) 0.000089035 - 3.015725220
76 C3 Ryd(3d) 0.000601550 - 1.863852808
77 C3 Ryd(4d) 0.000667178 - 3.562339380
78 C3 Ryd(3d) 0.001639672 - 1.758360686
79 C3 Ryd(4d) 0.000113644 - 3.298538344
80 C3 Ryd(3d) 0.001353653 - 2.088208939
81 C3 Ryd(4d) 0.000296910 - 3.477318821
82 C4 Cor(1S) 1.999066002 - -10.096441420
83 C4 Val(2S) 0.931794088 - -0.196508726
84 C4 Ryd(3S) 0.001492810 - 0.971288979
85 C4 Ryd(4S) 0.000142619 - 1.203357443
86 C4 Ryd(5S) 0.000013405 - 21.947535538
87 C4 Val(2p) 1.054498736 - -0.133708348
88 C4 Ryd(4p) 0.003829419 - 0.545393909
89 C4 Ryd(3p) 0.000511992 - 0.437843663
90 C4 Ryd(5p) 0.000105711 - 2.470915237
91 C4 Val(2p) 0.919076283 - -0.049937980
92 C4 Ryd(4p) 0.004544553 - 1.172257274
93 C4 Ryd(3p) 0.000334601 - 0.725620732
94 C4 Ryd(5p) 0.000112681 - 2.701263587
95 C4 Val(2p) 0.950320100 - -0.060792975
96 C4 Ryd(4p) 0.007855770 - 0.942170410
97 C4 Ryd(3p) 0.000910241 - 0.619184235
98 C4 Ryd(5p) 0.000255113 - 2.625400312
99 C4 Ryd(3d) 0.000500240 - 1.815130111
100 C4 Ryd(4d) 0.000181735 - 2.444935850
101 C4 Ryd(3d) 0.000623991 - 1.860803911
102 C4 Ryd(4d) 0.000072240 - 2.510831309
103 C4 Ryd(3d) 0.001489430 - 2.482070854
104 C4 Ryd(4d) 0.000335083 - 3.251186354
105 C4 Ryd(3d) 0.001295939 - 2.127501262
106 C4 Ryd(4d) 0.000214965 - 2.876779815
107 C4 Ryd(3d) 0.000974852 - 2.504575097
108 C4 Ryd(4d) 0.000283674 - 3.032624472
109 O5 Cor(1S) 1.999745129 - -18.980862151
110 O5 Val(2S) 1.601039133 - -0.904117606
111 O5 Ryd(3S) 0.003106506 - 0.706853432
112 O5 Ryd(4S) 0.000061389 - 1.301761419
113 O5 Ryd(5S) 0.000000422 - 49.624942214
114 O5 Val(2p) 1.702203160 - -0.335513012
115 O5 Ryd(3p) 0.001933347 - 0.526756523
116 O5 Ryd(4p) 0.000258482 - 0.883209352
117 O5 Ryd(5p) 0.000009074 - 4.887542349
118 O5 Val(2p) 1.388939821 - -0.332014791
119 O5 Ryd(3p) 0.001478865 - 1.115309622
120 O5 Ryd(4p) 0.000301779 - 1.119382504
121 O5 Ryd(5p) 0.000020132 - 4.971831286
122 O5 Val(2p) 1.746553070 - -0.367904397
123 O5 Ryd(3p) 0.003874135 - 0.638251307
124 O5 Ryd(4p) 0.000287880 - 0.949045113
125 O5 Ryd(5p) 0.000083019 - 5.121591941
126 O5 Ryd(3d) 0.000256585 - 1.725970386
127 O5 Ryd(4d) 0.000081864 - 6.889835907
128 O5 Ryd(3d) 0.003081907 - 1.691399656
129 O5 Ryd(4d) 0.000000774 - 6.863666393
130 O5 Ryd(3d) 0.005474043 - 2.341300174
131 O5 Ryd(4d) 0.000047293 - 7.169714446
132 O5 Ryd(3d) 0.001681212 - 1.879437583
133 O5 Ryd(4d) 0.000037263 - 6.965701988
134 O5 Ryd(3d) 0.004024289 - 1.834154732
135 O5 Ryd(4d) 0.000104619 - 6.999550474
136 H6 Val(1S) 0.801294045 - 0.018969265
137 H6 Ryd(2S) 0.000307437 - 0.782733481
138 H6 Ryd(3S) 0.000197135 - 2.030254274
139 H6 Ryd(2p) 0.000205147 - 1.903959302
140 H6 Ryd(2p) 0.000341682 - 2.787732147
141 H6 Ryd(2p) 0.000146504 - 2.486723752
142 H7 Val(1S) 0.777133092 - 0.048509813
143 H7 Ryd(2S) 0.000331200 - 0.866345010
144 H7 Ryd(3S) 0.000208912 - 1.990425145
145 H7 Ryd(2p) 0.000259470 - 1.942088234
146 H7 Ryd(2p) 0.000206558 - 2.596475664
147 H7 Ryd(2p) 0.000289085 - 2.707437220
148 H8 Val(1S) 0.777133092 - 0.048509813
149 H8 Ryd(2S) 0.000331200 - 0.866345010
150 H8 Ryd(3S) 0.000208912 - 1.990425145
151 H8 Ryd(2p) 0.000259470 - 1.942088234
152 H8 Ryd(2p) 0.000206558 - 2.596475664
153 H8 Ryd(2p) 0.000289085 - 2.707437220
154 H9 Val(1S) 0.801294045 - 0.018969265
155 H9 Ryd(2S) 0.000307437 - 0.782733481
156 H9 Ryd(3S) 0.000197135 - 2.030254274
157 H9 Ryd(2p) 0.000205147 - 1.903959302
158 H9 Ryd(2p) 0.000341682 - 2.787732147
159 H9 Ryd(2p) 0.000146504 - 2.486723752

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(41.61%)p1.40(58.27%)d0.00(0.12%) 0.992194785 - -0.067508102
2 BD(1)C2(C1) 2s(34.30%)p1.91(65.54%)d0.00(0.17%) 1.008118612 - -0.066841875
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.057121671 - -0.136561023
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.083845931 - -0.120090025
5 BD(1)C1(O5) 1s(23.69%)p3.21(76.12%)d0.01(0.19%) 0.620192224 - -0.033697171
6 BD(1)O5(C1) 5s(31.58%)p2.16(68.12%)d0.01(0.30%) 1.390011732 - -0.511271386
7 BD(1)C1(H9) 1s(34.61%)p1.89(65.33%)d0.00(0.07%) 1.199169573 - -0.170084298
8 BD(1)H9(C1) 9s(99.95%)p0.00(0.05%) 0.801695096 - 0.021197289
9 BD(1)C2(C3) 2s(32.96%)p2.03(66.89%)d0.00(0.15%) 0.990282542 - -0.076782473
10 BD(1)C3(C2) 3s(32.96%)p2.03(66.89%)d0.00(0.15%) 0.990282542 - -0.076782473
11 BD(1)C2(H8) 2s(32.56%)p2.07(67.40%)d0.00(0.04%) 1.216210359 - -0.152996408
12 BD(1)H8(C2) 8s(99.95%)p0.00(0.05%) 0.777536078 - 0.051178121
13 BD(1)C3(C4) 3s(34.30%)p1.91(65.54%)d0.00(0.17%) 1.008118612 - -0.066841875
14 BD(1)C4(C3) 4s(41.61%)p1.40(58.27%)d0.00(0.12%) 0.992194785 - -0.067508102
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.083845931 - -0.120090025
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.057121671 - -0.136561023
17 BD(1)C3(H7) 3s(32.56%)p2.07(67.40%)d0.00(0.04%) 1.216210359 - -0.152996408
18 BD(1)H7(C3) 7s(99.95%)p0.00(0.05%) 0.777536078 - 0.051178121
19 BD(1)C4(O5) 4s(23.69%)p3.21(76.12%)d0.01(0.19%) 0.620192224 - -0.033697171
20 BD(1)O5(C4) 5s(31.58%)p2.16(68.12%)d0.01(0.30%) 1.390011732 - -0.511271386
21 BD(1)C4(H6) 4s(34.61%)p1.89(65.33%)d0.00(0.07%) 1.199169573 - -0.170084298
22 BD(1)H6(C4) 6s(99.95%)p0.00(0.05%) 0.801695096 - 0.021197289
23 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999073830 - -10.096754919
24 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999152151 - -10.032346723
25 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999152151 - -10.032346723
26 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999073830 - -10.096754919
27 CR(1)O5 s(100.00%) 1.999744985 - -18.981466504
28 LP(1)O5 s(36.90%)p1.71(62.97%)d0.00(0.13%) 1.972411072 - -0.582407087
29 LP(2)O5 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.705327361 - -0.337775116
30 RY*(1)C1 s(2.53%)p34.31(86.77%)d4.23(10.70%) 0.004426184 - 0.978179716
31 RY*(2)C1 s(7.31%)p11.27(82.42%)d1.40(10.27%) 0.003402315 - 1.571729724
32 RY*(3)C1 s(0.00%)p1.00(76.98%)d0.30(23.02%) 0.002412514 - 0.503636641
33 RY*(4)C1 s(0.25%)p99.99(63.45%)d99.99(36.30%) 0.000977760 - 1.178795673
34 RY*(5)C1 s(0.00%)p1.00(12.70%)d6.88(87.30%) 0.000789879 - 2.197039048
35 RY*(6)C1 s(48.37%)p0.33(15.73%)d0.74(35.90%) 0.000697247 - 1.509991145
36 RY*(7)C1 s(16.11%)p1.69(27.28%)d3.51(56.61%) 0.000221672 - 3.491964784
37 RY*(8)C1 s(4.82%)p5.28(25.43%)d14.48(69.75%) 0.000068976 - 1.656114580
38 RY*(9)C1 s(27.14%)p0.45(12.10%)d2.24(60.76%) 0.000047907 - 1.509186578
39 RY*(10)C1 s(10.94%)p2.30(25.13%)d5.85(63.93%) 0.000028469 - 4.828425956
40 RY*(11)C1 s(0.00%)p1.00(84.46%)d0.18(15.54%) -0.000000000 - 0.630007099
41 RY*(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.564963234
42 RY*(13)C1 s(0.00%)p1.00(20.50%)d3.88(79.50%) 0.000000000 - 1.615843746
43 RY*(14)C1 s(0.00%)p1.00(3.67%)d26.23(96.33%) 0.000000000 - 2.377135707
44 RY*(15)C1 s(79.07%)p0.20(15.53%)d0.07(5.40%) 0.000000061 - 15.164665072
45 RY*(16)C1 s(0.00%)p1.00(1.74%)d56.50(98.26%) 0.000000000 - 2.200081189
46 RY*(17)C1 s(0.90%)p83.16(74.91%)d26.86(24.19%) 0.000003296 - 1.012487896
47 RY*(18)C1 s(23.47%)p1.41(33.09%)d1.85(43.44%) 0.000001824 - 5.178932836
48 RY*(19)C1 s(10.30%)p8.04(82.83%)d0.67(6.88%) 0.000000223 - 2.846348988
49 RY*(20)C1 s(6.75%)p0.77(5.19%)d13.04(88.06%) 0.000000742 - 3.195573056
50 RY*(21)C1 s(53.36%)p0.83(44.21%)d0.05(2.43%) 0.000003355 - 2.006721939
51 RY*(22)C1 s(8.77%)p0.71(6.23%)d9.69(85.00%) 0.000001767 - 3.018061813
52 RY*(1)C2 s(8.36%)p9.93(83.06%)d1.03(8.58%) 0.003985435 - 1.649527718
53 RY*(2)C2 s(0.53%)p99.99(93.41%)d11.51(6.06%) 0.001283598 - 1.229900962
54 RY*(3)C2 s(0.00%)p1.00(66.78%)d0.50(33.22%) 0.001244878 - 0.805917433
55 RY*(4)C2 s(37.58%)p0.17(6.42%)d1.49(56.00%) 0.000649443 - 1.472904455
56 RY*(5)C2 s(0.96%)p61.02(58.69%)d41.96(40.35%) 0.000433133 - 2.033112561
57 RY*(6)C2 s(42.30%)p0.44(18.53%)d0.93(39.17%) 0.000266896 - 1.207709036
58 RY*(7)C2 s(0.00%)p1.00(5.40%)d17.53(94.60%) 0.000207914 - 2.718340192
59 RY*(8)C2 s(28.09%)p0.94(26.51%)d1.62(45.40%) 0.000115963 - 2.521020846
60 RY*(9)C2 s(10.92%)p1.91(20.80%)d6.25(68.28%) 0.000051784 - 2.729078947
61 RY*(10)C2 s(30.59%)p1.21(37.10%)d1.06(32.32%) 0.000033639 - 1.503285581
62 RY*(11)C2 s(4.08%)p10.63(43.40%)d12.87(52.52%) 0.000012773 - 2.205335019
63 RY*(12)C2 s(14.96%)p3.97(59.38%)d1.72(25.66%) 0.000000526 - 2.696583749
64 RY*(13)C2 s(0.00%)p1.00(24.41%)d3.10(75.59%) 0.000000000 - 0.870420470
65 RY*(14)C2 s(0.00%)p1.00(3.01%)d32.25(96.99%) 0.000000000 - 1.986726756
66 RY*(15)C2 s(92.55%)p0.03(3.00%)d0.05(4.45%) 0.000000035 - 20.195903203
67 RY*(16)C2 s(0.00%)p1.00(1.84%)d53.40(98.16%) 0.000000000 - 2.618070337
68 RY*(17)C2 s(0.00%)p1.00(99.32%)d0.01(0.68%) -0.000000000 - 0.492442914
69 RY*(18)C2 s(15.91%)p0.95(15.18%)d4.33(68.91%) 0.000004030 - 2.813321808
70 RY*(19)C2 s(3.70%)p16.09(59.56%)d9.93(36.74%) 0.000000787 - 2.511644259
71 RY*(20)C2 s(2.11%)p2.65(5.60%)d43.70(92.29%) 0.000000038 - 3.360739185
72 RY*(21)C2 s(0.00%)p1.00(99.32%)d0.01(0.68%) 0.000000000 - 2.723595327
73 RY*(22)C2 s(7.54%)p9.22(69.55%)d3.04(22.91%) 0.000000400 - 1.455569613
74 RY*(1)C3 s(8.36%)p9.93(83.06%)d1.03(8.58%) 0.003985435 - 1.649527718
75 RY*(2)C3 s(0.53%)p99.99(93.41%)d11.51(6.06%) 0.001283598 - 1.229900962
76 RY*(3)C3 s(0.00%)p1.00(66.78%)d0.50(33.22%) 0.001244878 - 0.805917433
77 RY*(4)C3 s(37.58%)p0.17(6.42%)d1.49(56.00%) 0.000649443 - 1.472904455
78 RY*(5)C3 s(0.96%)p61.02(58.69%)d41.96(40.35%) 0.000433133 - 2.033112559
79 RY*(6)C3 s(42.30%)p0.44(18.53%)d0.93(39.17%) 0.000266896 - 1.207709031
80 RY*(7)C3 s(0.00%)p1.00(5.40%)d17.53(94.60%) 0.000207914 - 2.718340192
81 RY*(8)C3 s(28.09%)p0.94(26.51%)d1.62(45.40%) 0.000115963 - 2.521020812
82 RY*(9)C3 s(10.92%)p1.91(20.80%)d6.25(68.28%) 0.000051784 - 2.729078979
83 RY*(10)C3 s(30.59%)p1.21(37.10%)d1.06(32.32%) 0.000033639 - 1.503285554
84 RY*(11)C3 s(4.08%)p10.63(43.40%)d12.87(52.52%) 0.000012773 - 2.205335029
85 RY*(12)C3 s(14.96%)p3.97(59.38%)d1.72(25.66%) 0.000000526 - 2.696583759
86 RY*(13)C3 s(0.00%)p1.00(24.41%)d3.10(75.59%) 0.000000000 - 0.870420470
87 RY*(14)C3 s(0.00%)p1.00(3.01%)d32.25(96.99%) 0.000000000 - 1.986726756
88 RY*(15)C3 s(92.55%)p0.03(3.00%)d0.05(4.45%) 0.000000035 - 20.195903196
89 RY*(16)C3 s(0.00%)p1.00(1.84%)d53.40(98.16%) 0.000000000 - 2.618070337
90 RY*(17)C3 s(0.00%)p1.00(99.32%)d0.01(0.68%) -0.000000000 - 0.492442914
91 RY*(18)C3 s(15.91%)p0.95(15.18%)d4.33(68.91%) 0.000004030 - 2.813321812
92 RY*(19)C3 s(3.70%)p16.09(59.56%)d9.93(36.74%) 0.000000787 - 2.511644269
93 RY*(20)C3 s(2.11%)p2.65(5.60%)d43.70(92.29%) 0.000000038 - 3.360739182
94 RY*(21)C3 s(0.00%)p1.00(99.32%)d0.01(0.68%) 0.000000000 - 2.723595328
95 RY*(22)C3 s(7.54%)p9.22(69.55%)d3.04(22.91%) 0.000000400 - 1.455569626
96 RY*(1)C4 s(2.53%)p34.31(86.77%)d4.23(10.70%) 0.004426184 - 0.978179716
97 RY*(2)C4 s(7.31%)p11.27(82.42%)d1.40(10.27%) 0.003402315 - 1.571729724
98 RY*(3)C4 s(0.00%)p1.00(76.98%)d0.30(23.02%) 0.002412514 - 0.503636641
99 RY*(4)C4 s(0.25%)p99.99(63.45%)d99.99(36.30%) 0.000977760 - 1.178795671
100 RY*(5)C4 s(0.00%)p1.00(12.70%)d6.88(87.30%) 0.000789879 - 2.197039048
101 RY*(6)C4 s(48.37%)p0.33(15.73%)d0.74(35.90%) 0.000697247 - 1.509991145
102 RY*(7)C4 s(16.11%)p1.69(27.28%)d3.51(56.61%) 0.000221672 - 3.491964784
103 RY*(8)C4 s(4.82%)p5.28(25.43%)d14.48(69.75%) 0.000068976 - 1.656114575
104 RY*(9)C4 s(27.14%)p0.45(12.10%)d2.24(60.76%) 0.000047907 - 1.509186559
105 RY*(10)C4 s(10.94%)p2.30(25.13%)d5.85(63.93%) 0.000028469 - 4.828425956
106 RY*(11)C4 s(0.00%)p1.00(84.46%)d0.18(15.54%) -0.000000000 - 0.630007099
107 RY*(12)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.564963234
108 RY*(13)C4 s(0.00%)p1.00(20.50%)d3.88(79.50%) 0.000000000 - 1.615843746
109 RY*(14)C4 s(0.00%)p1.00(3.67%)d26.23(96.33%) 0.000000000 - 2.377135707
110 RY*(15)C4 s(79.07%)p0.20(15.53%)d0.07(5.40%) 0.000000061 - 15.164664911
111 RY*(16)C4 s(0.00%)p1.00(1.74%)d56.50(98.26%) 0.000000000 - 2.200081189
112 RY*(17)C4 s(0.90%)p83.16(74.91%)d26.86(24.19%) 0.000003296 - 1.012487918
113 RY*(18)C4 s(23.47%)p1.41(33.09%)d1.85(43.44%) 0.000001824 - 5.178932913
114 RY*(19)C4 s(10.30%)p8.04(82.83%)d0.67(6.88%) 0.000000223 - 2.846349002
115 RY*(20)C4 s(6.75%)p0.77(5.19%)d13.04(88.06%) 0.000000742 - 3.195573060
116 RY*(21)C4 s(53.36%)p0.83(44.21%)d0.05(2.43%) 0.000003355 - 2.006722012
117 RY*(22)C4 s(8.77%)p0.71(6.23%)d9.69(85.00%) 0.000001767 - 3.018061809
118 RY*(1)O5 s(5.70%)p16.00(91.22%)d0.54(3.08%) 0.003347768 - 0.992555471
119 RY*(2)O5 s(0.00%)p1.00(89.99%)d0.11(10.01%) 0.002159384 - 0.493632083
120 RY*(3)O5 s(47.10%)p0.17(8.17%)d0.95(44.73%) 0.000514662 - 1.535436925
121 RY*(4)O5 s(0.00%)p1.00(89.32%)d0.12(10.68%) 0.000351827 - 1.839083274
122 RY*(5)O5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000338450 - 3.062091639
123 RY*(6)O5 s(15.46%)p2.01(31.07%)d3.46(53.46%) 0.000259269 - 1.759297309
124 RY*(7)O5 s(0.00%)p1.00(47.74%)d1.09(52.26%) 0.000124899 - 1.864650486
125 RY*(8)O5 s(33.03%)p0.16(5.32%)d1.87(61.65%) 0.000048798 - 1.587890538
126 RY*(9)O5 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.000007551 - 4.741172526
127 RY*(10)O5 s(92.65%)p0.02(1.59%)d0.06(5.76%) 0.000002293 - 1.223221836
128 RY*(11)O5 s(2.77%)p22.31(61.68%)d12.86(35.55%) 0.000010486 - 1.124136803
129 RY*(12)O5 s(2.37%)p40.95(97.20%)d0.18(0.43%) 0.000003743 - 5.196278849
130 RY*(13)O5 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 4.891176574
131 RY*(14)O5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 5.553714654
132 RY*(15)O5 s(0.00%)p1.00(10.15%)d8.85(89.85%) -0.000000000 - 1.640562584
133 RY*(16)O5 s(0.00%)p1.00(0.03%)d99.99(99.97%) -0.000000000 - 6.857902430
134 RY*(17)O5 s(0.00%)p1.00(52.75%)d0.90(47.25%) 0.000006192 - 1.588105044
135 RY*(18)O5 s(0.00%)p1.00(12.10%)d7.27(87.90%) 0.000002583 - 6.682399727
136 RY*(19)O5 s(99.86%)p0.00(0.08%)d0.00(0.06%) 0.000000015 - 49.564799766
137 RY*(20)O5 s(0.56%)p1.69(0.94%)d99.99(98.50%) 0.000000093 - 6.712090037
138 RY*(21)O5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.971562707
139 RY*(22)O5 s(0.44%)p7.07(3.12%)d99.99(96.44%) 0.000000299 - 6.329227062
140 RY*(1)H6 s(94.19%)p0.06(5.81%) 0.000323448 - 0.958035792
141 RY*(2)H6 s(98.66%)p0.01(1.34%) 0.000199790 - 2.047254139
142 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000205147 - 1.903959302
143 RY*(4)H6 s(6.50%)p14.40(93.50%) 0.000046625 - 2.443767830
144 RY*(5)H6 s(0.71%)p99.99(99.29%) 0.000021845 - 2.636157867
145 RY*(1)H7 s(98.27%)p0.02(1.73%) 0.000336244 - 0.979850279
146 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000259470 - 1.942088234
147 RY*(3)H7 s(99.76%)p0.00(0.24%) 0.000210318 - 1.996289472
148 RY*(4)H7 s(0.85%)p99.99(99.15%) 0.000038704 - 2.543226455
149 RY*(5)H7 s(1.18%)p83.79(98.82%) 0.000047503 - 2.638648525
150 RY*(1)H8 s(98.27%)p0.02(1.73%) 0.000336244 - 0.979850279
151 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000259470 - 1.942088234
152 RY*(3)H8 s(99.76%)p0.00(0.24%) 0.000210318 - 1.996289472
153 RY*(4)H8 s(0.85%)p99.99(99.15%) 0.000038704 - 2.543226455
154 RY*(5)H8 s(1.18%)p83.79(98.82%) 0.000047503 - 2.638648525
155 RY*(1)H9 s(94.19%)p0.06(5.81%) 0.000323448 - 0.958035792
156 RY*(2)H9 s(98.66%)p0.01(1.34%) 0.000199790 - 2.047254139
157 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000205147 - 1.903959302
158 RY*(4)H9 s(6.50%)p14.40(93.50%) 0.000046625 - 2.443767830
159 RY*(5)H9 s(0.71%)p99.99(99.29%) 0.000021845 - 2.636157867

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 504, 505 1.986701182 - -0.730491581
2 BD(2)C1-C2 506, 507 1.880952836 - -0.276944005
3 BD(1)C1-O5 508, 509 1.990719890 - -0.894686396
4 BD(1)C1-H9 510, 511 1.985329131 - -0.559679987
5 BD(1)C2-C3 512, 513 1.968998609 - -0.659358383
6 BD(1)C2-H8 514, 515 1.982023195 - -0.539552909
7 BD(1)C3-C4 516, 517 1.986701182 - -0.730491581
8 BD(2)C3-C4 518, 519 1.880952836 - -0.276944005
9 BD(1)C3-H7 520, 521 1.982023195 - -0.539552909
10 BD(1)C4-O5 522, 523 1.990719890 - -0.894686396
11 BD(1)C4-H6 524, 525 1.985329131 - -0.559679987
12 CR(1)C1 526 1.999073830 - -10.096754919
13 CR(1)C2 527 1.999152151 - -10.032346723
14 CR(1)C3 528 1.999152151 - -10.032346723
15 CR(1)C4 529 1.999073830 - -10.096754919
16 CR(1)O5 530 1.999744985 - -18.981466504
17 LP(1)O5 531 1.972411072 - -0.582407087
18 LP(2)O5 532 1.705327361 - -0.337775116
19 RY*(1)C1 533 0.004426184 - 0.978179716
20 RY*(2)C1 534 0.003402315 - 1.571729724
21 RY*(3)C1 535 0.002412514 - 0.503636641
22 RY*(4)C1 536 0.000977760 - 1.178795673
23 RY*(5)C1 537 0.000789879 - 2.197039048
24 RY*(6)C1 538 0.000697247 - 1.509991145
25 RY*(7)C1 539 0.000221672 - 3.491964784
26 RY*(8)C1 540 0.000068976 - 1.656114580
27 RY*(9)C1 541 0.000047907 - 1.509186578
28 RY*(10)C1 542 0.000028469 - 4.828425956
29 RY*(11)C1 543 -0.000000000 - 0.630007099
30 RY*(12)C1 544 -0.000000000 - 2.564963234
31 RY*(13)C1 545 0.000000000 - 1.615843746
32 RY*(14)C1 546 0.000000000 - 2.377135707
33 RY*(15)C1 547 0.000000061 - 15.164665072
34 RY*(16)C1 548 -0.000000000 - 2.200081189
35 RY*(17)C1 549 0.000003296 - 1.012487896
36 RY*(18)C1 550 0.000001824 - 5.178932836
37 RY*(19)C1 551 0.000000223 - 2.846348988
38 RY*(20)C1 552 0.000000742 - 3.195573056
39 RY*(21)C1 553 0.000003355 - 2.006721939
40 RY*(22)C1 554 0.000001767 - 3.018061813
41 RY*(1)C2 555 0.003985435 - 1.649527718
42 RY*(2)C2 556 0.001283598 - 1.229900962
43 RY*(3)C2 557 0.001244878 - 0.805917433
44 RY*(4)C2 558 0.000649443 - 1.472904455
45 RY*(5)C2 559 0.000433133 - 2.033112561
46 RY*(6)C2 560 0.000266896 - 1.207709036
47 RY*(7)C2 561 0.000207914 - 2.718340192
48 RY*(8)C2 562 0.000115963 - 2.521020846
49 RY*(9)C2 563 0.000051784 - 2.729078947
50 RY*(10)C2 564 0.000033639 - 1.503285581
51 RY*(11)C2 565 0.000012773 - 2.205335019
52 RY*(12)C2 566 0.000000526 - 2.696583749
53 RY*(13)C2 567 0.000000000 - 0.870420470
54 RY*(14)C2 568 0.000000000 - 1.986726756
55 RY*(15)C2 569 0.000000035 - 20.195903203
56 RY*(16)C2 570 0.000000000 - 2.618070337
57 RY*(17)C2 571 -0.000000000 - 0.492442914
58 RY*(18)C2 572 0.000004030 - 2.813321808
59 RY*(19)C2 573 0.000000787 - 2.511644259
60 RY*(20)C2 574 0.000000038 - 3.360739185
61 RY*(21)C2 575 -0.000000000 - 2.723595327
62 RY*(22)C2 576 0.000000400 - 1.455569613
63 RY*(1)C3 577 0.003985435 - 1.649527718
64 RY*(2)C3 578 0.001283598 - 1.229900962
65 RY*(3)C3 579 0.001244878 - 0.805917433
66 RY*(4)C3 580 0.000649443 - 1.472904455
67 RY*(5)C3 581 0.000433133 - 2.033112559
68 RY*(6)C3 582 0.000266896 - 1.207709031
69 RY*(7)C3 583 0.000207914 - 2.718340192
70 RY*(8)C3 584 0.000115963 - 2.521020812
71 RY*(9)C3 585 0.000051784 - 2.729078979
72 RY*(10)C3 586 0.000033639 - 1.503285554
73 RY*(11)C3 587 0.000012773 - 2.205335029
74 RY*(12)C3 588 0.000000526 - 2.696583759
75 RY*(13)C3 589 0.000000000 - 0.870420470
76 RY*(14)C3 590 0.000000000 - 1.986726756
77 RY*(15)C3 591 0.000000035 - 20.195903196
78 RY*(16)C3 592 0.000000000 - 2.618070337
79 RY*(17)C3 593 -0.000000000 - 0.492442914
80 RY*(18)C3 594 0.000004030 - 2.813321812
81 RY*(19)C3 595 0.000000787 - 2.511644269
82 RY*(20)C3 596 0.000000038 - 3.360739182
83 RY*(21)C3 597 0.000000000 - 2.723595328
84 RY*(22)C3 598 0.000000400 - 1.455569626
85 RY*(1)C4 599 0.004426184 - 0.978179716
86 RY*(2)C4 600 0.003402315 - 1.571729724
87 RY*(3)C4 601 0.002412514 - 0.503636641
88 RY*(4)C4 602 0.000977760 - 1.178795671
89 RY*(5)C4 603 0.000789879 - 2.197039048
90 RY*(6)C4 604 0.000697247 - 1.509991145
91 RY*(7)C4 605 0.000221672 - 3.491964784
92 RY*(8)C4 606 0.000068976 - 1.656114575
93 RY*(9)C4 607 0.000047907 - 1.509186559
94 RY*(10)C4 608 0.000028469 - 4.828425956
95 RY*(11)C4 609 -0.000000000 - 0.630007099
96 RY*(12)C4 610 0.000000000 - 2.564963234
97 RY*(13)C4 611 0.000000000 - 1.615843746
98 RY*(14)C4 612 0.000000000 - 2.377135707
99 RY*(15)C4 613 0.000000061 - 15.164664911
100 RY*(16)C4 614 0.000000000 - 2.200081189
101 RY*(17)C4 615 0.000003296 - 1.012487918
102 RY*(18)C4 616 0.000001824 - 5.178932913
103 RY*(19)C4 617 0.000000223 - 2.846349002
104 RY*(20)C4 618 0.000000742 - 3.195573060
105 RY*(21)C4 619 0.000003355 - 2.006722012
106 RY*(22)C4 620 0.000001767 - 3.018061809
107 RY*(1)O5 621 0.003347768 - 0.992555471
108 RY*(2)O5 622 0.002159384 - 0.493632083
109 RY*(3)O5 623 0.000514662 - 1.535436925
110 RY*(4)O5 624 0.000351827 - 1.839083274
111 RY*(5)O5 625 0.000338450 - 3.062091639
112 RY*(6)O5 626 0.000259269 - 1.759297309
113 RY*(7)O5 627 0.000124899 - 1.864650486
114 RY*(8)O5 628 0.000048798 - 1.587890538
115 RY*(9)O5 629 0.000007551 - 4.741172526
116 RY*(10)O5 630 0.000002293 - 1.223221836
117 RY*(11)O5 631 0.000010486 - 1.124136803
118 RY*(12)O5 632 0.000003743 - 5.196278849
119 RY*(13)O5 633 -0.000000000 - 4.891176574
120 RY*(14)O5 634 0.000000000 - 5.553714654
121 RY*(15)O5 635 -0.000000000 - 1.640562584
122 RY*(16)O5 636 -0.000000000 - 6.857902430
123 RY*(17)O5 637 0.000006192 - 1.588105044
124 RY*(18)O5 638 0.000002583 - 6.682399727
125 RY*(19)O5 639 0.000000015 - 49.564799766
126 RY*(20)O5 640 0.000000093 - 6.712090037
127 RY*(21)O5 641 -0.000000000 - 0.971562707
128 RY*(22)O5 642 0.000000299 - 6.329227062
129 RY*(1)H6 643 0.000323448 - 0.958035792
130 RY*(2)H6 644 0.000199790 - 2.047254139
131 RY*(3)H6 645 0.000205147 - 1.903959302
132 RY*(4)H6 646 0.000046625 - 2.443767830
133 RY*(5)H6 647 0.000021845 - 2.636157867
134 RY*(1)H7 648 0.000336244 - 0.979850279
135 RY*(2)H7 649 0.000259470 - 1.942088234
136 RY*(3)H7 650 0.000210318 - 1.996289472
137 RY*(4)H7 651 0.000038704 - 2.543226455
138 RY*(5)H7 652 0.000047503 - 2.638648525
139 RY*(1)H8 653 0.000336244 - 0.979850279
140 RY*(2)H8 654 0.000259470 - 1.942088234
141 RY*(3)H8 655 0.000210318 - 1.996289472
142 RY*(4)H8 656 0.000038704 - 2.543226455
143 RY*(5)H8 657 0.000047503 - 2.638648525
144 RY*(1)H9 658 0.000323448 - 0.958035792
145 RY*(2)H9 659 0.000199790 - 2.047254139
146 RY*(3)H9 660 0.000205147 - 1.903959302
147 RY*(4)H9 661 0.000046625 - 2.443767830
148 RY*(5)H9 662 0.000021845 - 2.636157867
149 BD*(1)C1-C2 0.013612215 - 0.596141604
150 BD*(2)C1-C2 0.260014766 - 0.020292957
151 BD*(1)C1-O5 0.019484064 - 0.349717840
152 BD*(1)C1-H9 0.015535538 - 0.410792978
153 BD*(1)C2-C3 0.011566474 - 0.505793437
154 BD*(1)C2-H8 0.011723241 - 0.437734623
155 BD*(1)C3-C4 0.013612215 - 0.596141604
156 BD*(2)C3-C4 0.260014766 - 0.020292957
157 BD*(1)C3-H7 0.011723241 - 0.437734623
158 BD*(1)C4-O5 0.019484064 - 0.349717840
159 BD*(1)C4-H6 0.015535538 - 0.410792978

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.