WebMO Job Summary

395682: C2H7O(+1) protonated ethanol, 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)
Method B3LYP
Stoichiometry C2H7O(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -155.404861595 Hartree
Dipole Moment 3.2341 Debye
Server class (397255)
CPU time 94.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 30.8942331 1.03052069108
b 8.4078184 0.28045463372
c 7.3179004 0.24409888257

Partial Charges

Atom Symbol Charge
1 C -0.044401  
2 C -0.376162  
3 H 0.194967  
4 H 0.156772  
5 H 0.177751  
6 O -0.214017  
7 H 0.357298  
8 H 0.366046  
9 H 0.190788  
10 H 0.190958  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.4836
2 - 2 - -10.47229
3 - 2 - -10.36555
4 - 2 - -1.37076
5 - 2 - -1.00224
6 - 2 - -0.88488
7 - 2 - -0.85237
8 - 2 - -0.762
9 - 2 - -0.70855
10 - 2 - -0.64225
11 - 2 - -0.61291
12 - 2 - -0.59264
13 - 2 - -0.56981
14 - 0 - -0.23408
15 - 0 - -0.16849
16 - 0 - -0.15649
17 - 0 - -0.12229
18 - 0 - -0.11694
19 - 0 - -0.10126
20 - 0 - -0.07829
21 - 0 - -0.06854
22 - 0 - -0.05978
23 - 0 - -0.05036
24 - 0 - -0.0391
25 - 0 - -0.02179
26 - 0 - -0.01157
27 - 0 - -0.00251
28 - 0 - 0.0073
29 - 0 - 0.04343
30 - 0 - 0.05458
31 - 0 - 0.06013
32 - 0 - 0.07942
33 - 0 - 0.08897
34 - 0 - 0.12055
35 - 0 - 0.20016
36 - 0 - 0.21776
37 - 0 - 0.25592
38 - 0 - 0.2588
39 - 0 - 0.2744
40 - 0 - 0.29197
41 - 0 - 0.31419
42 - 0 - 0.36511
43 - 0 - 0.38639
44 - 0 - 0.39175
45 - 0 - 0.40722
46 - 0 - 0.42854
47 - 0 - 0.4858
48 - 0 - 0.49033
49 - 0 - 0.50782
50 - 0 - 0.59367
51 - 0 - 0.66178
52 - 0 - 0.67079
53 - 0 - 0.69015
54 - 0 - 0.74816
55 - 0 - 0.76891
56 - 0 - 0.78879
57 - 0 - 0.8402
58 - 0 - 0.86913
59 - 0 - 0.95386
60 - 0 - 1.00302
61 - 0 - 1.04378
62 - 0 - 1.05888
63 - 0 - 1.1145
64 - 0 - 1.16905
65 - 0 - 1.17859
66 - 0 - 1.26842
67 - 0 - 1.35398
68 - 0 - 1.37287
69 - 0 - 1.45468
70 - 0 - 1.48807
71 - 0 - 1.52412
72 - 0 - 1.55049
73 - 0 - 1.55761
74 - 0 - 1.61527
75 - 0 - 1.74134
76 - 0 - 1.82641
77 - 0 - 1.84417
78 - 0 - 1.91992
79 - 0 - 1.93806
80 - 0 - 1.97458
81 - 0 - 2.02062
82 - 0 - 2.03935
83 - 0 - 2.12976
84 - 0 - 2.14313
85 - 0 - 2.20816
86 - 0 - 2.21648
87 - 0 - 2.24442
88 - 0 - 2.30143
89 - 0 - 2.34104
90 - 0 - 2.44091
91 - 0 - 2.46315
92 - 0 - 2.50857
93 - 0 - 2.5216
94 - 0 - 2.62119
95 - 0 - 2.65331
96 - 0 - 2.73317
97 - 0 - 2.92122
98 - 0 - 2.99267
99 - 0 - 3.02
100 - 0 - 3.09672
101 - 0 - 3.13142
102 - 0 - 3.15462
103 - 0 - 3.17918
104 - 0 - 3.23173
105 - 0 - 3.25272
106 - 0 - 3.31247
107 - 0 - 3.34862
108 - 0 - 3.61099
109 - 0 - 3.97962
110 - 0 - 4.0185
111 - 0 - 4.03586
112 - 0 - 4.30246
113 - 0 - 4.73534
114 - 0 - 5.17343
115 - 0 - 5.50663
116 - 0 - 6.63711
117 - 0 - 6.68726
118 - 0 - 6.71746
119 - 0 - 6.91432
120 - 0 - 6.95947
121 - 0 - 23.61906
122 - 0 - 23.79422
123 - 0 - 49.59894
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.00420  
2 C -0.64066  
3 H 0.27051  
4 H 0.22845  
5 H 0.24277  
6 O -0.64965  
7 H 0.55102  
8 H 0.55426  
9 H 0.22477  
10 H 0.21433  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999218100 - -10.348342828
2 C1 Val(2S) 1.092590832 - -0.527913604
3 C1 Ryd(3S) 0.002025734 - 0.574545734
4 C1 Ryd(4S) 0.000285425 - 1.077171792
5 C1 Ryd(5S) 0.000002462 - 22.459192101
6 C1 Val(2p) 0.729163494 - -0.326733073
7 C1 Ryd(3p) 0.001572800 - 0.369863343
8 C1 Ryd(4p) 0.000503894 - 0.396569312
9 C1 Ryd(5p) 0.000161609 - 2.539011884
10 C1 Val(2p) 0.944490163 - -0.337585539
11 C1 Ryd(4p) 0.000785023 - 0.343132916
12 C1 Ryd(3p) 0.000258175 - 0.317306931
13 C1 Ryd(5p) 0.000119391 - 2.553146347
14 C1 Val(2p) 1.215499028 - -0.334614976
15 C1 Ryd(4p) 0.001503118 - 0.445081736
16 C1 Ryd(3p) 0.000201791 - 0.250832403
17 C1 Ryd(5p) 0.000034374 - 2.724299121
18 C1 Ryd(3d) 0.001786953 - 1.568648996
19 C1 Ryd(4d) 0.000128180 - 2.995004046
20 C1 Ryd(3d) 0.000551173 - 1.174233061
21 C1 Ryd(4d) 0.000210764 - 2.554188461
22 C1 Ryd(3d) 0.001817207 - 1.415936817
23 C1 Ryd(4d) 0.000076076 - 2.885468671
24 C1 Ryd(3d) 0.000366803 - 1.276188488
25 C1 Ryd(4d) 0.000241392 - 2.702319047
26 C1 Ryd(3d) 0.002110286 - 1.446701979
27 C1 Ryd(4d) 0.000100121 - 2.883844438
28 C2 Cor(1S) 1.999334599 - -10.224005121
29 C2 Val(2S) 1.106967927 - -0.467529728
30 C2 Ryd(4S) 0.001734674 - 0.617125539
31 C2 Ryd(3S) 0.000194445 - 0.595064502
32 C2 Ryd(5S) 0.000000452 - 23.011584300
33 C2 Val(2p) 1.107629784 - -0.304625935
34 C2 Ryd(4p) 0.002882750 - 0.349189367
35 C2 Ryd(3p) 0.000263433 - 0.256866564
36 C2 Ryd(5p) 0.000073966 - 2.791088516
37 C2 Val(2p) 1.172726484 - -0.301399167
38 C2 Ryd(4p) 0.001626077 - 0.341906216
39 C2 Ryd(3p) 0.000183210 - 0.254486532
40 C2 Ryd(5p) 0.000052046 - 2.791381242
41 C2 Val(2p) 1.238944009 - -0.297215667
42 C2 Ryd(4p) 0.001665356 - 0.355797839
43 C2 Ryd(3p) 0.000168445 - 0.233291342
44 C2 Ryd(5p) 0.000005091 - 2.845599491
45 C2 Ryd(3d) 0.001673860 - 1.621943932
46 C2 Ryd(4d) 0.000038081 - 2.976211946
47 C2 Ryd(3d) 0.000288225 - 1.198350189
48 C2 Ryd(4d) 0.000206640 - 2.622402253
49 C2 Ryd(3d) 0.001810544 - 1.491278646
50 C2 Ryd(4d) 0.000040348 - 2.931437049
51 C2 Ryd(3d) 0.000219066 - 1.272718839
52 C2 Ryd(4d) 0.000153169 - 2.704785418
53 C2 Ryd(3d) 0.001751057 - 1.484915603
54 C2 Ryd(4d) 0.000024453 - 2.891829425
55 H3 Val(1S) 0.728639631 - -0.140160556
56 H3 Ryd(2S) 0.000277606 - 0.833395794
57 H3 Ryd(3S) 0.000066376 - 1.562300356
58 H3 Ryd(2p) 0.000226341 - 2.369707456
59 H3 Ryd(2p) 0.000147191 - 2.082690824
60 H3 Ryd(2p) 0.000130301 - 1.740464155
61 H4 Val(1S) 0.770377763 - -0.153945180
62 H4 Ryd(2S) 0.000585686 - 0.519543986
63 H4 Ryd(3S) 0.000093822 - 1.879439433
64 H4 Ryd(2p) 0.000126754 - 1.834825980
65 H4 Ryd(2p) 0.000171811 - 2.146614592
66 H4 Ryd(2p) 0.000190654 - 2.255450902
67 H5 Val(1S) 0.756120039 - -0.138695518
68 H5 Ryd(2S) 0.000546782 - 0.589391826
69 H5 Ryd(3S) 0.000091042 - 1.821996828
70 H5 Ryd(2p) 0.000114622 - 1.850870521
71 H5 Ryd(2p) 0.000140796 - 2.012961893
72 H5 Ryd(2p) 0.000217405 - 2.408788804
73 O6 Cor(1S) 1.999756461 - -19.286586462
74 O6 Val(2S) 1.644142948 - -1.250942370
75 O6 Ryd(3S) 0.001099395 - 0.460999638
76 O6 Ryd(4S) 0.000326785 - 1.366595434
77 O6 Ryd(5S) 0.000000185 - 49.168255684
78 O6 Val(2p) 1.541352312 - -0.641684343
79 O6 Ryd(3p) 0.001377263 - 0.500900882
80 O6 Ryd(4p) 0.000267275 - 0.552259376
81 O6 Ryd(5p) 0.000004123 - 4.882218157
82 O6 Val(2p) 1.603171048 - -0.643671182
83 O6 Ryd(3p) 0.001091350 - 0.503012173
84 O6 Ryd(4p) 0.000106260 - 0.522542195
85 O6 Ryd(5p) 0.000013859 - 4.884737834
86 O6 Val(2p) 1.851068656 - -0.649161864
87 O6 Ryd(3p) 0.001224817 - 0.367699883
88 O6 Ryd(4p) 0.000178639 - 0.510843351
89 O6 Ryd(5p) 0.000023392 - 4.728018850
90 O6 Ryd(3d) 0.000546640 - 2.136680620
91 O6 Ryd(4d) 0.000023986 - 6.815585179
92 O6 Ryd(3d) 0.000900434 - 1.780684974
93 O6 Ryd(4d) 0.000017207 - 6.496146622
94 O6 Ryd(3d) 0.001241597 - 2.024500818
95 O6 Ryd(4d) 0.000022681 - 6.607056215
96 O6 Ryd(3d) 0.000377462 - 2.008525276
97 O6 Ryd(4d) 0.000035865 - 6.660239453
98 O6 Ryd(3d) 0.001257173 - 1.913123716
99 O6 Ryd(4d) 0.000025650 - 6.536857859
100 H7 Val(1S) 0.445790361 - -0.156060571
101 H7 Ryd(2S) 0.000632481 - 0.963623626
102 H7 Ryd(3S) 0.000388847 - 1.187529422
103 H7 Ryd(2p) 0.000392888 - 1.555608432
104 H7 Ryd(2p) 0.000746980 - 2.063983411
105 H7 Ryd(2p) 0.001028969 - 1.808908867
106 H8 Val(1S) 0.442942192 - -0.153649427
107 H8 Ryd(3S) 0.000456647 - 1.857639201
108 H8 Ryd(2S) 0.000196796 - 0.300798259
109 H8 Ryd(2p) 0.000785055 - 2.190073698
110 H8 Ryd(2p) 0.000517418 - 1.733445814
111 H8 Ryd(2p) 0.000838179 - 1.489480940
112 H9 Val(1S) 0.773887789 - -0.186583132
113 H9 Ryd(2S) 0.000704086 - 0.484807301
114 H9 Ryd(3S) 0.000098844 - 1.856791494
115 H9 Ryd(2p) 0.000074882 - 1.857790992
116 H9 Ryd(2p) 0.000215403 - 2.177388948
117 H9 Ryd(2p) 0.000248518 - 2.266543771
118 H10 Val(1S) 0.784339165 - -0.192162731
119 H10 Ryd(2S) 0.000694449 - 0.450888959
120 H10 Ryd(3S) 0.000109361 - 1.893109180
121 H10 Ryd(2p) 0.000069791 - 1.855596700
122 H10 Ryd(2p) 0.000166995 - 2.030040800
123 H10 Ryd(2p) 0.000293252 - 2.392110599

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.16%)p1.92(65.73%)d0.00(0.12%) 1.043078319 - -0.366544765
2 BD(1)C2(C1) 2s(27.80%)p2.59(72.06%)d0.01(0.15%) 0.953298310 - -0.320443922
3 BD(1)C1(O6) 1s(13.44%)p6.42(86.32%)d0.02(0.24%) 0.507361685 - -0.349375868
4 BD(1)O6(C1) 6s(31.34%)p2.19(68.63%)d0.00(0.03%) 1.544213913 - -0.813230043
5 BD(1)C1(H9) 1s(26.22%)p2.81(73.64%)d0.01(0.14%) 1.222226556 - -0.392815203
6 BD(1)H9(C1) 9s(99.96%)p0.00(0.04%) 0.774197395 - -0.184376452
7 BD(1)C1(H10) 1s(26.39%)p2.78(73.47%)d0.01(0.14%) 1.217053242 - -0.393806182
8 BD(1)H10(C1) 10s(99.96%)p0.00(0.04%) 0.784643334 - -0.190059901
9 BD(1)C2(H3) 2s(23.14%)p3.32(76.75%)d0.00(0.11%) 1.229692233 - -0.343383541
10 BD(1)H3(C2) 3s(99.97%)p0.00(0.03%) 0.728856192 - -0.139018758
11 BD(1)C2(H4) 2s(24.36%)p3.10(75.52%)d0.01(0.12%) 1.219458904 - -0.344702665
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.770592234 - -0.152441212
13 BD(1)C2(H5) 2s(24.81%)p3.03(75.08%)d0.00(0.11%) 1.233987494 - -0.343920061
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.756326910 - -0.137145276
15 BD(1)O6(H7) 6s(25.22%)p2.96(74.71%)d0.00(0.07%) 1.555184600 - -0.806878206
16 BD(1)H7(O6) 7s(99.82%)p0.00(0.18%) 0.446564268 - -0.148205864
17 BD(1)O6(H8) 6s(25.04%)p2.99(74.89%)d0.00(0.07%) 1.555892916 - -0.805958169
18 BD(1)H8(O6) 8s(99.82%)p0.00(0.18%) 0.443722494 - -0.146707171
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999216968 - -10.348295308
20 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999332597 - -10.223952651
21 CR(1)O6 s(100.00%) 1.999756119 - -19.286821384
22 LP(1)O6 s(18.38%)p4.44(81.56%)d0.00(0.06%) 1.991551477 - -0.754948971
23 RY*(1)C1 s(7.15%)p8.26(59.10%)d4.72(33.75%) 0.002941387 - 0.572912349
24 RY*(2)C1 s(4.29%)p13.05(56.02%)d9.24(39.69%) 0.001222698 - 0.835491703
25 RY*(3)C1 s(3.09%)p19.62(60.54%)d11.79(36.37%) 0.001013353 - 1.086171566
26 RY*(4)C1 s(27.64%)p1.94(53.65%)d0.68(18.70%) 0.000674359 - 1.356853088
27 RY*(5)C1 s(15.59%)p2.48(38.71%)d2.93(45.70%) 0.000554317 - 1.514392066
28 RY*(6)C1 s(2.02%)p16.96(34.31%)d31.48(63.67%) 0.000279014 - 2.009695771
29 RY*(7)C1 s(56.48%)p0.42(23.70%)d0.35(19.82%) 0.000140657 - 0.842909012
30 RY*(8)C1 s(13.65%)p3.02(41.21%)d3.31(45.14%) 0.000036813 - 1.353292467
31 RY*(9)C1 s(5.99%)p12.68(75.97%)d3.01(18.04%) 0.000000819 - 1.855659445
32 RY*(10)C1 s(4.26%)p3.51(14.97%)d18.95(80.77%) 0.000000076 - 1.485842487
33 RY*(11)C1 s(0.29%)p99.99(92.42%)d25.33(7.29%) 0.000000197 - 0.688515327
34 RY*(12)C1 s(0.13%)p99.99(97.20%)d20.89(2.67%) 0.000000030 - 2.696601071
35 RY*(13)C1 s(3.57%)p13.10(46.78%)d13.90(49.64%) 0.000000007 - 0.950835981
36 RY*(14)C1 s(0.52%)p15.01(7.73%)d99.99(91.75%) 0.000000262 - 2.825161087
37 RY*(15)C1 s(0.26%)p99.99(34.17%)d99.99(65.57%) 0.000000016 - 1.213796664
38 RY*(16)C1 s(15.33%)p3.65(55.88%)d1.88(28.79%) 0.000001317 - 1.636867771
39 RY*(17)C1 s(99.55%)p0.00(0.21%)d0.00(0.24%) 0.000000003 - 22.704493789
40 RY*(18)C1 s(0.17%)p11.61(1.96%)d99.99(97.87%) 0.000000143 - 2.579882043
41 RY*(19)C1 s(14.87%)p5.23(77.80%)d0.49(7.33%) 0.000000418 - 0.453015396
42 RY*(20)C1 s(11.36%)p1.27(14.42%)d6.53(74.22%) 0.000000984 - 1.628109375
43 RY*(21)C1 s(12.13%)p0.84(10.14%)d6.41(77.73%) 0.000000709 - 1.595523935
44 RY*(22)C1 s(1.46%)p2.71(3.95%)d64.88(94.59%) 0.000000021 - 3.042312539
45 RY*(1)C2 s(21.04%)p3.52(73.99%)d0.24(4.97%) 0.002050994 - 0.648411598
46 RY*(2)C2 s(0.21%)p99.99(86.19%)d65.11(13.60%) 0.001767416 - 0.671057954
47 RY*(3)C2 s(15.48%)p5.12(79.25%)d0.34(5.27%) 0.000639671 - 1.041092617
48 RY*(4)C2 s(35.44%)p1.32(46.82%)d0.50(17.74%) 0.000227717 - 0.610550902
49 RY*(5)C2 s(4.67%)p3.54(16.55%)d16.86(78.78%) 0.000100692 - 0.734266439
50 RY*(6)C2 s(2.97%)p21.37(63.50%)d11.28(33.53%) 0.000077271 - 0.845465624
51 RY*(7)C2 s(99.85%)p0.00(0.11%)d0.00(0.04%) 0.000000109 - 23.020877430
52 RY*(8)C2 s(74.33%)p0.33(24.64%)d0.01(1.03%) 0.000001225 - 0.510925161
53 RY*(9)C2 s(2.73%)p35.53(96.98%)d0.11(0.29%) 0.000001733 - 2.393837455
54 RY*(10)C2 s(37.01%)p1.69(62.36%)d0.02(0.63%) 0.000002643 - 0.376415031
55 RY*(11)C2 s(0.14%)p99.99(95.11%)d33.89(4.75%) 0.000000238 - 0.236931936
56 RY*(12)C2 s(0.01%)p99.99(97.61%)d99.99(2.38%) 0.000000010 - 2.722424051
57 RY*(13)C2 s(3.62%)p7.60(27.50%)d19.03(68.88%) 0.000001359 - 1.229068593
58 RY*(14)C2 s(0.02%)p99.99(2.79%)d99.99(97.19%) 0.000004537 - 3.023934914
59 RY*(15)C2 s(0.41%)p99.99(99.41%)d0.44(0.18%) 0.000000270 - 2.244342052
60 RY*(16)C2 s(0.06%)p79.44(5.11%)d99.99(94.83%) 0.000000017 - 3.032766075
61 RY*(17)C2 s(0.02%)p99.99(6.86%)d99.99(93.13%) 0.000000049 - 1.371631276
62 RY*(18)C2 s(0.61%)p9.48(5.76%)d99.99(93.63%) 0.000001148 - 2.704184497
63 RY*(19)C2 s(0.21%)p7.44(1.54%)d99.99(98.25%) 0.000008562 - 1.177397864
64 RY*(20)C2 s(0.76%)p7.41(5.64%)d99.99(93.60%) 0.000000366 - 2.659828748
65 RY*(21)C2 s(0.26%)p6.75(1.78%)d99.99(97.96%) 0.000000591 - 1.486865458
66 RY*(22)C2 s(0.03%)p41.48(1.10%)d99.99(98.87%) 0.000002036 - 2.878606295
67 RY*(1)H3 s(86.43%)p0.16(13.57%) 0.000317833 - 1.044059053
68 RY*(2)H3 s(24.62%)p3.06(75.38%) 0.000129563 - 1.885101989
69 RY*(3)H3 s(0.25%)p99.99(99.75%) 0.000129238 - 1.736014331
70 RY*(4)H3 s(73.84%)p0.35(26.16%) 0.000049583 - 1.826228894
71 RY*(5)H3 s(14.88%)p5.72(85.12%) 0.000005038 - 2.096012520
72 RY*(1)H4 s(96.25%)p0.04(3.75%) 0.000607307 - 0.633022939
73 RY*(2)H4 s(42.52%)p1.35(57.48%) 0.000139707 - 1.914876929
74 RY*(3)H4 s(0.95%)p99.99(99.05%) 0.000111992 - 1.761525388
75 RY*(4)H4 s(51.45%)p0.94(48.55%) 0.000062028 - 1.988059879
76 RY*(5)H4 s(8.85%)p10.30(91.15%) 0.000033222 - 2.336885790
77 RY*(1)H5 s(95.88%)p0.04(4.12%) 0.000569005 - 0.697428687
78 RY*(2)H5 s(45.94%)p1.18(54.06%) 0.000137215 - 1.890077723
79 RY*(3)H5 s(0.24%)p99.99(99.76%) 0.000109029 - 1.784284091
80 RY*(4)H5 s(20.09%)p3.98(79.91%) 0.000045587 - 2.360874920
81 RY*(5)H5 s(37.87%)p1.64(62.13%) 0.000042940 - 1.949794210
82 RY*(1)O6 s(22.10%)p2.91(64.31%)d0.61(13.59%) 0.001723762 - 0.717905568
83 RY*(2)O6 s(25.37%)p2.47(62.69%)d0.47(11.94%) 0.000691184 - 0.612087016
84 RY*(3)O6 s(14.63%)p2.09(30.65%)d3.74(54.72%) 0.000394649 - 1.466279507
85 RY*(4)O6 s(29.95%)p0.61(18.36%)d1.73(51.68%) 0.000105701 - 1.349119993
86 RY*(5)O6 s(8.93%)p8.55(76.31%)d1.65(14.75%) 0.000067043 - 0.990783587
87 RY*(6)O6 s(22.04%)p2.15(47.31%)d1.39(30.65%) 0.000056485 - 1.120007350
88 RY*(7)O6 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000001 - 49.160322836
89 RY*(8)O6 s(2.38%)p38.38(91.19%)d2.71(6.44%) 0.000000397 - 0.482228653
90 RY*(9)O6 s(0.61%)p99.99(90.91%)d13.79(8.48%) 0.000000250 - 4.803811573
91 RY*(10)O6 s(47.54%)p1.07(50.79%)d0.04(1.67%) 0.000001815 - 0.847483157
92 RY*(11)O6 s(9.28%)p9.76(90.59%)d0.01(0.13%) 0.000003712 - 0.594003808
93 RY*(12)O6 s(0.10%)p99.99(99.24%)d6.79(0.66%) 0.000002082 - 4.689720284
94 RY*(13)O6 s(0.27%)p99.99(99.71%)d0.10(0.03%) 0.000000306 - 4.821475760
95 RY*(14)O6 s(0.17%)p4.16(0.72%)d99.99(99.10%) 0.000000272 - 6.757376093
96 RY*(15)O6 s(3.21%)p10.43(33.42%)d19.77(63.38%) 0.000000911 - 1.560602250
97 RY*(16)O6 s(0.71%)p3.28(2.34%)d99.99(96.94%) 0.000000108 - 6.348254656
98 RY*(17)O6 s(5.37%)p4.07(21.85%)d13.56(72.79%) 0.000001131 - 1.645250932
99 RY*(18)O6 s(0.21%)p2.82(0.59%)d99.99(99.21%) 0.000000023 - 6.548501349
100 RY*(19)O6 s(1.33%)p7.57(10.07%)d66.60(88.60%) 0.000000610 - 2.042861700
101 RY*(20)O6 s(0.59%)p3.07(1.81%)d99.99(97.59%) 0.000000039 - 6.467037128
102 RY*(21)O6 s(5.09%)p1.37(6.99%)d17.28(87.92%) 0.000003802 - 1.875974081
103 RY*(22)O6 s(0.15%)p2.34(0.36%)d99.99(99.49%) 0.000000158 - 6.522187459
104 RY*(1)H7 s(14.83%)p5.74(85.17%) 0.000994665 - 1.481418244
105 RY*(2)H7 s(61.36%)p0.63(38.64%) 0.000710972 - 1.003304443
106 RY*(3)H7 s(77.36%)p0.29(22.64%) 0.000410386 - 1.817744452
107 RY*(4)H7 s(44.51%)p1.25(55.49%) 0.000277995 - 1.032603625
108 RY*(5)H7 s(2.11%)p46.30(97.89%) 0.000022241 - 2.236728286
109 RY*(1)H8 s(7.26%)p12.76(92.74%) 0.000973653 - 1.536651136
110 RY*(2)H8 s(25.09%)p2.99(74.91%) 0.000519685 - 1.342984293
111 RY*(3)H8 s(93.18%)p0.07(6.82%) 0.000420597 - 1.753502740
112 RY*(4)H8 s(67.36%)p0.48(32.64%) 0.000089558 - 0.787248827
113 RY*(5)H8 s(7.29%)p12.72(92.71%) 0.000010301 - 2.144108660
114 RY*(1)H9 s(92.85%)p0.08(7.15%) 0.000756221 - 0.595357229
115 RY*(2)H9 s(49.23%)p1.03(50.77%) 0.000140096 - 1.796825167
116 RY*(3)H9 s(43.08%)p1.32(56.92%) 0.000066957 - 1.968208582
117 RY*(4)H9 s(6.04%)p15.56(93.96%) 0.000032395 - 2.400288059
118 RY*(5)H9 s(8.84%)p10.31(91.16%) 0.000036459 - 1.880436789
119 RY*(1)H10 s(92.92%)p0.08(7.08%) 0.000745763 - 0.574360346
120 RY*(2)H10 s(51.01%)p0.96(48.99%) 0.000144282 - 1.863865778
121 RY*(3)H10 s(47.59%)p1.10(52.41%) 0.000075474 - 1.945348013
122 RY*(4)H10 s(7.66%)p12.05(92.34%) 0.000045560 - 2.356325213
123 RY*(5)H10 s(0.85%)p99.99(99.15%) 0.000018600 - 1.879744058

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 235, 236 1.993480483 - -0.873862463
2 BD(1)C1-O6 237, 238 1.995171518 - -1.035350984
3 BD(1)C1-H9 239, 240 1.983170118 - -0.754539316
4 BD(1)C1-H10 241, 242 1.987316283 - -0.757957647
5 BD(1)C2-H3 243, 244 1.955114734 - -0.689716538
6 BD(1)C2-H4 245, 246 1.983269441 - -0.701225438
7 BD(1)C2-H5 247, 248 1.983979121 - -0.697209902
8 BD(1)O6-H7 249, 250 1.995996343 - -1.065710740
9 BD(1)O6-H8 251, 252 1.995676241 - -1.064722754
10 CR(1)C1 253 1.999216968 - -10.348295308
11 CR(1)C2 254 1.999332597 - -10.223952651
12 CR(1)O6 255 1.999756119 - -19.286821384
13 LP(1)O6 256 1.991551477 - -0.754948971
14 RY*(1)C1 257 0.002941387 - 0.572912349
15 RY*(2)C1 258 0.001222698 - 0.835491703
16 RY*(3)C1 259 0.001013353 - 1.086171566
17 RY*(4)C1 260 0.000674359 - 1.356853088
18 RY*(5)C1 261 0.000554317 - 1.514392066
19 RY*(6)C1 262 0.000279014 - 2.009695771
20 RY*(7)C1 263 0.000140657 - 0.842909012
21 RY*(8)C1 264 0.000036813 - 1.353292467
22 RY*(9)C1 265 0.000000819 - 1.855659445
23 RY*(10)C1 266 0.000000076 - 1.485842487
24 RY*(11)C1 267 0.000000197 - 0.688515327
25 RY*(12)C1 268 0.000000030 - 2.696601071
26 RY*(13)C1 269 0.000000007 - 0.950835981
27 RY*(14)C1 270 0.000000262 - 2.825161087
28 RY*(15)C1 271 0.000000016 - 1.213796664
29 RY*(16)C1 272 0.000001317 - 1.636867771
30 RY*(17)C1 273 0.000000003 - 22.704493789
31 RY*(18)C1 274 0.000000143 - 2.579882043
32 RY*(19)C1 275 0.000000418 - 0.453015396
33 RY*(20)C1 276 0.000000984 - 1.628109375
34 RY*(21)C1 277 0.000000709 - 1.595523935
35 RY*(22)C1 278 0.000000021 - 3.042312539
36 RY*(1)C2 279 0.002050994 - 0.648411598
37 RY*(2)C2 280 0.001767416 - 0.671057954
38 RY*(3)C2 281 0.000639671 - 1.041092617
39 RY*(4)C2 282 0.000227717 - 0.610550902
40 RY*(5)C2 283 0.000100692 - 0.734266439
41 RY*(6)C2 284 0.000077271 - 0.845465624
42 RY*(7)C2 285 0.000000109 - 23.020877430
43 RY*(8)C2 286 0.000001225 - 0.510925161
44 RY*(9)C2 287 0.000001733 - 2.393837455
45 RY*(10)C2 288 0.000002643 - 0.376415031
46 RY*(11)C2 289 0.000000238 - 0.236931936
47 RY*(12)C2 290 0.000000010 - 2.722424051
48 RY*(13)C2 291 0.000001359 - 1.229068593
49 RY*(14)C2 292 0.000004537 - 3.023934914
50 RY*(15)C2 293 0.000000270 - 2.244342052
51 RY*(16)C2 294 0.000000017 - 3.032766075
52 RY*(17)C2 295 0.000000049 - 1.371631276
53 RY*(18)C2 296 0.000001148 - 2.704184497
54 RY*(19)C2 297 0.000008562 - 1.177397864
55 RY*(20)C2 298 0.000000366 - 2.659828748
56 RY*(21)C2 299 0.000000591 - 1.486865458
57 RY*(22)C2 300 0.000002036 - 2.878606295
58 RY*(1)H3 301 0.000317833 - 1.044059053
59 RY*(2)H3 302 0.000129563 - 1.885101989
60 RY*(3)H3 303 0.000129238 - 1.736014331
61 RY*(4)H3 304 0.000049583 - 1.826228894
62 RY*(5)H3 305 0.000005038 - 2.096012520
63 RY*(1)H4 306 0.000607307 - 0.633022939
64 RY*(2)H4 307 0.000139707 - 1.914876929
65 RY*(3)H4 308 0.000111992 - 1.761525388
66 RY*(4)H4 309 0.000062028 - 1.988059879
67 RY*(5)H4 310 0.000033222 - 2.336885790
68 RY*(1)H5 311 0.000569005 - 0.697428687
69 RY*(2)H5 312 0.000137215 - 1.890077723
70 RY*(3)H5 313 0.000109029 - 1.784284091
71 RY*(4)H5 314 0.000045587 - 2.360874920
72 RY*(5)H5 315 0.000042940 - 1.949794210
73 RY*(1)O6 316 0.001723762 - 0.717905568
74 RY*(2)O6 317 0.000691184 - 0.612087016
75 RY*(3)O6 318 0.000394649 - 1.466279507
76 RY*(4)O6 319 0.000105701 - 1.349119993
77 RY*(5)O6 320 0.000067043 - 0.990783587
78 RY*(6)O6 321 0.000056485 - 1.120007350
79 RY*(7)O6 322 0.000000001 - 49.160322836
80 RY*(8)O6 323 0.000000397 - 0.482228653
81 RY*(9)O6 324 0.000000250 - 4.803811573
82 RY*(10)O6 325 0.000001815 - 0.847483157
83 RY*(11)O6 326 0.000003712 - 0.594003808
84 RY*(12)O6 327 0.000002082 - 4.689720284
85 RY*(13)O6 328 0.000000306 - 4.821475760
86 RY*(14)O6 329 0.000000272 - 6.757376093
87 RY*(15)O6 330 0.000000911 - 1.560602250
88 RY*(16)O6 331 0.000000108 - 6.348254656
89 RY*(17)O6 332 0.000001131 - 1.645250932
90 RY*(18)O6 333 0.000000023 - 6.548501349
91 RY*(19)O6 334 0.000000610 - 2.042861700
92 RY*(20)O6 335 0.000000039 - 6.467037128
93 RY*(21)O6 336 0.000003802 - 1.875974081
94 RY*(22)O6 337 0.000000158 - 6.522187459
95 RY*(1)H7 338 0.000994665 - 1.481418244
96 RY*(2)H7 339 0.000710972 - 1.003304443
97 RY*(3)H7 340 0.000410386 - 1.817744452
98 RY*(4)H7 341 0.000277995 - 1.032603625
99 RY*(5)H7 342 0.000022241 - 2.236728286
100 RY*(1)H8 343 0.000973653 - 1.536651136
101 RY*(2)H8 344 0.000519685 - 1.342984293
102 RY*(3)H8 345 0.000420597 - 1.753502740
103 RY*(4)H8 346 0.000089558 - 0.787248827
104 RY*(5)H8 347 0.000010301 - 2.144108660
105 RY*(1)H9 348 0.000756221 - 0.595357229
106 RY*(2)H9 349 0.000140096 - 1.796825167
107 RY*(3)H9 350 0.000066957 - 1.968208582
108 RY*(4)H9 351 0.000032395 - 2.400288059
109 RY*(5)H9 352 0.000036459 - 1.880436789
110 RY*(1)H10 353 0.000745763 - 0.574360346
111 RY*(2)H10 354 0.000144282 - 1.863865778
112 RY*(3)H10 355 0.000075474 - 1.945348013
113 RY*(4)H10 356 0.000045560 - 2.356325213
114 RY*(5)H10 357 0.000018600 - 1.879744058
115 BD*(1)C1-C2 0.002896146 - 0.186873776
116 BD*(1)C1-O6 0.056404078 - -0.127254926
117 BD*(1)C1-H9 0.013253834 - 0.177347661
118 BD*(1)C1-H10 0.014380292 - 0.174091564
119 BD*(1)C2-H3 0.003433691 - 0.207314238
120 BD*(1)C2-H4 0.006781696 - 0.204081561
121 BD*(1)C2-H5 0.006335282 - 0.216144565
122 BD*(1)O6-H7 0.005752524 - 0.110626671
123 BD*(1)O6-H8 0.003939169 - 0.112057414

Quote

FESTINA LENTE! - IMPERATOR AUGUSTUS