WebMO Job Summary

556601: C6H4ON2 3-isocyanatopyridine in water, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H4N2O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -415.773525177 Hartree
Dipole Moment 3.0981 Debye
Server batch (569664)
CPU time 298.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.4113334 0.18050265294
b 0.9583865 0.03196833257
c 0.8141879 0.02715838502

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.21092 Ha
2 - 2 - -14.38182 Ha
3 - 2 - -14.3449 Ha
4 - 2 - -10.34285 Ha
5 - 2 - -10.26298 Ha
6 - 2 - -10.23581 Ha
7 - 2 - -10.22978 Ha
8 - 2 - -10.21677 Ha
9 - 2 - -10.20775 Ha
10 - 2 - -1.11273 Ha
11 - 2 - -0.98105 Ha
12 - 2 - -0.94735 Ha
13 - 2 - -0.81882 Ha
14 - 2 - -0.77642 Ha
15 - 2 - -0.67489 Ha
16 - 2 - -0.64379 Ha
17 - 2 - -0.57867 Ha
18 - 2 - -0.52354 Ha
19 - 2 - -0.51204 Ha
20 - 2 - -0.50369 Ha
21 - 2 - -0.47564 Ha
22 - 2 - -0.45945 Ha
23 - 2 - -0.44714 Ha
24 - 2 - -0.41504 Ha
25 - 2 - -0.41385 Ha
26 - 2 - -0.3872 Ha
27 - 2 - -0.34858 Ha
28 - 2 - -0.32663 Ha
29 - 2 - -0.29082 Ha
30 - 2 - -0.26713 Ha
31 - 2 - -0.24892 Ha
32 - 0 - -0.03584 Ha
33 - 0 - -0.02974 Ha
34 - 0 - 0.00772 Ha
35 - 0 - 0.06877 Ha
36 - 0 - 0.10249 Ha
37 - 0 - 0.11983 Ha
38 - 0 - 0.15279 Ha
39 - 0 - 0.15671 Ha
40 - 0 - 0.16189 Ha
41 - 0 - 0.18201 Ha
42 - 0 - 0.23197 Ha
43 - 0 - 0.26998 Ha
44 - 0 - 0.27976 Ha
45 - 0 - 0.33891 Ha
46 - 0 - 0.35973 Ha
47 - 0 - 0.39194 Ha
48 - 0 - 0.40685 Ha
49 - 0 - 0.43338 Ha
50 - 0 - 0.47692 Ha
51 - 0 - 0.51194 Ha
52 - 0 - 0.51993 Ha
53 - 0 - 0.54213 Ha
54 - 0 - 0.56662 Ha
55 - 0 - 0.57179 Ha
56 - 0 - 0.58672 Ha
57 - 0 - 0.59154 Ha
58 - 0 - 0.5918 Ha
59 - 0 - 0.60613 Ha
60 - 0 - 0.64061 Ha
61 - 0 - 0.65212 Ha
62 - 0 - 0.66082 Ha
63 - 0 - 0.70702 Ha
64 - 0 - 0.73628 Ha
65 - 0 - 0.79063 Ha
66 - 0 - 0.81067 Ha
67 - 0 - 0.82079 Ha
68 - 0 - 0.83053 Ha
69 - 0 - 0.84771 Ha
70 - 0 - 0.85196 Ha
71 - 0 - 0.85614 Ha
72 - 0 - 0.87181 Ha
73 - 0 - 0.89497 Ha
74 - 0 - 0.93883 Ha
75 - 0 - 0.97943 Ha
76 - 0 - 0.99217 Ha
77 - 0 - 1.01132 Ha
78 - 0 - 1.03155 Ha
79 - 0 - 1.06448 Ha
80 - 0 - 1.08209 Ha
81 - 0 - 1.11352 Ha
82 - 0 - 1.17721 Ha
83 - 0 - 1.18674 Ha
84 - 0 - 1.23077 Ha
85 - 0 - 1.28051 Ha
86 - 0 - 1.28729 Ha
87 - 0 - 1.36848 Ha
88 - 0 - 1.40393 Ha
89 - 0 - 1.41373 Ha
90 - 0 - 1.42393 Ha
91 - 0 - 1.46407 Ha
92 - 0 - 1.46969 Ha
93 - 0 - 1.49208 Ha
94 - 0 - 1.50552 Ha
95 - 0 - 1.52208 Ha
96 - 0 - 1.56694 Ha
97 - 0 - 1.60004 Ha
98 - 0 - 1.71458 Ha
99 - 0 - 1.77288 Ha
100 - 0 - 1.78808 Ha
101 - 0 - 1.80686 Ha
102 - 0 - 1.83378 Ha
103 - 0 - 1.84831 Ha
104 - 0 - 1.89774 Ha
105 - 0 - 1.93887 Ha
106 - 0 - 1.96887 Ha
107 - 0 - 1.99193 Ha
108 - 0 - 1.9999 Ha
109 - 0 - 2.0139 Ha
110 - 0 - 2.06174 Ha
111 - 0 - 2.1255 Ha
112 - 0 - 2.14974 Ha
113 - 0 - 2.156 Ha
114 - 0 - 2.21023 Ha
115 - 0 - 2.2427 Ha
116 - 0 - 2.30602 Ha
117 - 0 - 2.32191 Ha
118 - 0 - 2.33289 Ha
119 - 0 - 2.43636 Ha
120 - 0 - 2.49113 Ha
121 - 0 - 2.52378 Ha
122 - 0 - 2.6265 Ha
123 - 0 - 2.67435 Ha
124 - 0 - 2.68127 Ha
125 - 0 - 2.7057 Ha
126 - 0 - 2.73802 Ha
127 - 0 - 2.76687 Ha
128 - 0 - 2.83836 Ha
129 - 0 - 2.94328 Ha
130 - 0 - 2.98404 Ha
131 - 0 - 3.02374 Ha
132 - 0 - 3.14606 Ha
133 - 0 - 3.36895 Ha
134 - 0 - 3.43308 Ha
135 - 0 - 3.95416 Ha
136 - 0 - 4.04412 Ha
137 - 0 - 4.10733 Ha
138 - 0 - 4.1311 Ha
139 - 0 - 4.22045 Ha
140 - 0 - 4.35469 Ha
141 - 0 - 4.37967 Ha
142 - 0 - 4.61267 Ha
143 - 0 - 4.75446 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.26388  
2 C 0.00621  
3 N -0.46877  
4 C 0.01084  
5 C 0.09280  
6 C -0.20193  
7 H 0.26544  
8 N -0.54005  
9 C 0.88338  
10 O -0.51559  
11 H 0.23544  
12 H 0.23527  
13 H 0.26086  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996220 - -10.207730623 Hartree
2 C1 Val(2s) 0.986702196 - -0.118095817 Hartree
3 C1 Ryd(3s) 0.000514750 - 1.162424786 Hartree
4 C1 Ryd(4s) 0.000055517 - 4.069828159 Hartree
5 C1 Val(2p) 1.171217018 - -0.045744737 Hartree
6 C1 Ryd(3p) 0.003978531 - 1.002163793 Hartree
7 C1 Val(2p) 1.103200017 - -0.028718049 Hartree
8 C1 Ryd(3p) 0.004469423 - 0.804113990 Hartree
9 C1 Val(2p) 0.989766530 - -0.119153333 Hartree
10 C1 Ryd(3p) 0.000486385 - 0.608191759 Hartree
11 C1 Ryd(3d) 0.000911444 - 2.344594671 Hartree
12 C1 Ryd(3d) 0.000464938 - 1.817723275 Hartree
13 C1 Ryd(3d) 0.000436046 - 1.890036896 Hartree
14 C1 Ryd(3d) 0.000927554 - 2.359561686 Hartree
15 C1 Ryd(3d) 0.000753798 - 2.231374769 Hartree
16 C2 Cor(1s) 1.999996529 - -10.229748662 Hartree
17 C2 Val(2s) 0.944303898 - -0.114395474 Hartree
18 C2 Ryd(3s) 0.001376189 - 1.033341338 Hartree
19 C2 Ryd(4s) 0.000110492 - 3.977951482 Hartree
20 C2 Val(2p) 1.040747314 - -0.025872949 Hartree
21 C2 Ryd(3p) 0.006865294 - 0.934596124 Hartree
22 C2 Val(2p) 1.042265762 - -0.003448419 Hartree
23 C2 Ryd(3p) 0.008182198 - 0.704160992 Hartree
24 C2 Val(2p) 0.943620208 - -0.119911476 Hartree
25 C2 Ryd(3p) 0.001117218 - 0.589056075 Hartree
26 C2 Ryd(3d) 0.001639322 - 2.392547981 Hartree
27 C2 Ryd(3d) 0.000701477 - 1.872591622 Hartree
28 C2 Ryd(3d) 0.000606315 - 1.914064920 Hartree
29 C2 Ryd(3d) 0.001565045 - 2.367463154 Hartree
30 C2 Ryd(3d) 0.000695700 - 2.228906910 Hartree
31 N3 Cor(1s) 1.999998355 - -14.344869750 Hartree
32 N3 Val(2s) 1.378358796 - -0.391899912 Hartree
33 N3 Ryd(3s) 0.000605719 - 1.782214006 Hartree
34 N3 Ryd(4s) 0.000007945 - 3.843268254 Hartree
35 N3 Val(2p) 1.214262968 - -0.130629866 Hartree
36 N3 Ryd(3p) 0.003622343 - 1.151716576 Hartree
37 N3 Val(2p) 1.692230925 - -0.213717797 Hartree
38 N3 Ryd(3p) 0.006456261 - 0.871478823 Hartree
39 N3 Val(2p) 1.163690856 - -0.184367278 Hartree
40 N3 Ryd(3p) 0.000383409 - 0.819334880 Hartree
41 N3 Ryd(3d) 0.002713468 - 2.542612524 Hartree
42 N3 Ryd(3d) 0.000518229 - 1.930979781 Hartree
43 N3 Ryd(3d) 0.002222631 - 1.831808239 Hartree
44 N3 Ryd(3d) 0.001858112 - 2.195156137 Hartree
45 N3 Ryd(3d) 0.001835652 - 2.160102509 Hartree
46 C4 Cor(1s) 1.999996484 - -10.235785244 Hartree
47 C4 Val(2s) 0.938143266 - -0.114102423 Hartree
48 C4 Ryd(3s) 0.001911358 - 1.029691251 Hartree
49 C4 Ryd(4s) 0.000139313 - 3.980232887 Hartree
50 C4 Val(2p) 1.046939407 - -0.032905151 Hartree
51 C4 Ryd(3p) 0.006635889 - 0.941390613 Hartree
52 C4 Val(2p) 1.031624580 - -0.011511355 Hartree
53 C4 Ryd(3p) 0.007588972 - 0.717712146 Hartree
54 C4 Val(2p) 0.950151303 - -0.125821995 Hartree
55 C4 Ryd(3p) 0.000847815 - 0.589868117 Hartree
56 C4 Ryd(3d) 0.001542291 - 2.414271676 Hartree
57 C4 Ryd(3d) 0.000743837 - 1.877402213 Hartree
58 C4 Ryd(3d) 0.000583858 - 1.902934645 Hartree
59 C4 Ryd(3d) 0.001615756 - 2.359668927 Hartree
60 C4 Ryd(3d) 0.000696627 - 2.242850977 Hartree
61 C5 Cor(1s) 1.999995846 - -10.262946690 Hartree
62 C5 Val(2s) 0.862103963 - -0.086635465 Hartree
63 C5 Ryd(3s) 0.001522694 - 0.985528531 Hartree
64 C5 Ryd(4s) 0.000104694 - 4.150556443 Hartree
65 C5 Val(2p) 0.929529311 - -0.019670539 Hartree
66 C5 Ryd(3p) 0.004575355 - 0.958180419 Hartree
67 C5 Val(2p) 1.060311774 - -0.036576742 Hartree
68 C5 Ryd(3p) 0.005415154 - 1.017747956 Hartree
69 C5 Val(2p) 1.038015591 - -0.134446354 Hartree
70 C5 Ryd(3p) 0.001084302 - 0.650035638 Hartree
71 C5 Ryd(3d) 0.001131313 - 2.498146134 Hartree
72 C5 Ryd(3d) 0.001069286 - 1.937340434 Hartree
73 C5 Ryd(3d) 0.000623007 - 1.919892842 Hartree
74 C5 Ryd(3d) 0.001217608 - 2.479262875 Hartree
75 C5 Ryd(3d) 0.000504640 - 2.319253116 Hartree
76 C6 Cor(1s) 1.999996343 - -10.216733333 Hartree
77 C6 Val(2s) 0.974350637 - -0.114060770 Hartree
78 C6 Ryd(3s) 0.000632890 - 1.152134722 Hartree
79 C6 Ryd(4s) 0.000073578 - 4.085396185 Hartree
80 C6 Val(2p) 1.048101888 - -0.018844383 Hartree
81 C6 Ryd(3p) 0.003969555 - 0.701629243 Hartree
82 C6 Val(2p) 1.210935879 - -0.064940188 Hartree
83 C6 Ryd(3p) 0.005178501 - 1.113763074 Hartree
84 C6 Val(2p) 0.954726000 - -0.122754410 Hartree
85 C6 Ryd(3p) 0.000430580 - 0.604129711 Hartree
86 C6 Ryd(3d) 0.000866870 - 2.365425524 Hartree
87 C6 Ryd(3d) 0.000504992 - 1.916334341 Hartree
88 C6 Ryd(3d) 0.000456811 - 1.783259802 Hartree
89 C6 Ryd(3d) 0.000958104 - 2.348256862 Hartree
90 C6 Ryd(3d) 0.000749735 - 2.237845365 Hartree
91 H7 Val(1s) 0.733706858 - 0.107981612 Hartree
92 H7 Ryd(2s) 0.000857030 - 0.567209014 Hartree
93 N8 Cor(1s) 1.999998859 - -14.381779666 Hartree
94 N8 Val(2s) 1.247432509 - -0.376125156 Hartree
95 N8 Ryd(3s) 0.001381305 - 1.623162930 Hartree
96 N8 Ryd(4s) 0.000019885 - 4.176764035 Hartree
97 N8 Val(2p) 1.281935010 - -0.182771311 Hartree
98 N8 Ryd(3p) 0.002466479 - 1.548684401 Hartree
99 N8 Val(2p) 1.521727028 - -0.239260186 Hartree
100 N8 Ryd(3p) 0.003825132 - 0.897454952 Hartree
101 N8 Val(2p) 1.471761752 - -0.234289674 Hartree
102 N8 Ryd(3p) 0.001954856 - 0.837428588 Hartree
103 N8 Ryd(3d) 0.002120094 - 2.401040787 Hartree
104 N8 Ryd(3d) 0.001481390 - 1.989921925 Hartree
105 N8 Ryd(3d) 0.000983967 - 1.754440783 Hartree
106 N8 Ryd(3d) 0.001961227 - 2.488581476 Hartree
107 N8 Ryd(3d) 0.001004445 - 2.129063407 Hartree
108 C9 Cor(1s) 1.999994180 - -10.342807841 Hartree
109 C9 Val(2s) 0.695854000 - -0.051749336 Hartree
110 C9 Ryd(3s) 0.001094134 - 1.808667315 Hartree
111 C9 Ryd(4s) 0.000499194 - 2.360601293 Hartree
112 C9 Val(2p) 0.803404520 - 0.212288625 Hartree
113 C9 Ryd(3p) 0.012830944 - 0.604034087 Hartree
114 C9 Val(2p) 0.768624176 - -0.119690775 Hartree
115 C9 Ryd(3p) 0.002797510 - 0.546631196 Hartree
116 C9 Val(2p) 0.821485161 - -0.126755836 Hartree
117 C9 Ryd(3p) 0.000666711 - 0.520762793 Hartree
118 C9 Ryd(3d) 0.003738120 - 2.508826557 Hartree
119 C9 Ryd(3d) 0.004490741 - 2.410891693 Hartree
120 C9 Ryd(3d) 0.000069930 - 1.697441651 Hartree
121 C9 Ryd(3d) 0.000834807 - 2.970732158 Hartree
122 C9 Ryd(3d) 0.000240641 - 2.148490546 Hartree
123 O10 Cor(1s) 1.999996537 - -19.210779136 Hartree
124 O10 Val(2s) 1.716056343 - -0.712043057 Hartree
125 O10 Ryd(3s) 0.002453304 - 1.983295889 Hartree
126 O10 Ryd(4s) 0.000001980 - 3.900439156 Hartree
127 O10 Val(2p) 1.551453189 - -0.321619454 Hartree
128 O10 Ryd(3p) 0.000954843 - 1.178148974 Hartree
129 O10 Val(2p) 1.589420750 - -0.304749557 Hartree
130 O10 Ryd(3p) 0.001114094 - 1.028139815 Hartree
131 O10 Val(2p) 1.637817598 - -0.306365992 Hartree
132 O10 Ryd(3p) 0.001456234 - 0.997508497 Hartree
133 O10 Ryd(3d) 0.004635070 - 2.011499920 Hartree
134 O10 Ryd(3d) 0.004570673 - 1.987659352 Hartree
135 O10 Ryd(3d) 0.000009361 - 1.762501618 Hartree
136 O10 Ryd(3d) 0.004225851 - 2.441512366 Hartree
137 O10 Ryd(3d) 0.001428151 - 1.990417115 Hartree
138 H11 Val(1s) 0.763609142 - 0.093325530 Hartree
139 H11 Ryd(2s) 0.000946060 - 0.600659869 Hartree
140 H12 Val(1s) 0.763863152 - 0.104450510 Hartree
141 H12 Ryd(2s) 0.000868593 - 0.578536447 Hartree
142 H13 Val(1s) 0.738357481 - 0.111788394 Hartree
143 H13 Ryd(2s) 0.000782346 - 0.571077616 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996220 - -10.207730623 Hartree
2 CR(1)C2 s(100.00%) 1.999996529 - -10.229748662 Hartree
3 CR(1)N3 s(100.00%) 1.999998355 - -14.344869750 Hartree
4 CR(1)C4 s(100.00%) 1.999996484 - -10.235785244 Hartree
5 CR(1)C5 s(100.00%) 1.999995846 - -10.262946690 Hartree
6 CR(1)C6 s(100.00%) 1.999996343 - -10.216733333 Hartree
7 CR(1)N8 s(100.00%) 1.999998859 - -14.381779666 Hartree
8 CR(1)C9 s(100.00%) 1.999994180 - -10.342807841 Hartree
9 CR(1)O10 s(100.00%) 1.999996537 - -19.210779136 Hartree
10 LP(1)N3 s(29.31%)p2.41(70.57%)d0.00(0.12%) 1.922502095 - -0.308873297 Hartree
11 LP(1)N8 s(20.02%)p3.99(79.84%)d0.01(0.14%) 1.623330355 - -0.299505450 Hartree
12 LP(1)O10 s(61.70%)p0.62(38.25%)d0.00(0.04%) 1.976758563 - -0.617612825 Hartree
13 LP(2)O10 s(0.00%)p1.00(99.72%)d0.00(0.28%) 1.642410768 - -0.307811306 Hartree
14 BD(1)C1(C2) 1s(34.71%)p1.88(65.23%)d0.00(0.07%) 1.023902539 - -0.027862618 Hartree
15 BD(1)C2(C1) 2s(37.99%)p1.63(61.94%)d0.00(0.07%) 0.987984783 - -0.019038155 Hartree
16 BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.990346479 - -0.119949249 Hartree
17 BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.944337928 - -0.121503224 Hartree
18 BD(1)C1(C6) 1s(35.00%)p1.86(64.93%)d0.00(0.07%) 0.987195046 - -0.014419936 Hartree
19 BD(1)C6(C1) 6s(35.60%)p1.81(64.34%)d0.00(0.06%) 1.003798116 - -0.020714647 Hartree
20 BD(1)C1(H13) 1s(30.22%)p2.31(69.71%)d0.00(0.07%) 1.255246836 - -0.131584210 Hartree
21 BD(1)H13(C1) 13s(100.00%) 0.738354872 - 0.112810376 Hartree
22 BD(1)C2(N3) 2s(31.31%)p2.19(68.57%)d0.00(0.12%) 0.808623426 - 0.029978700 Hartree
23 BD(1)N3(C2) 3s(35.36%)p1.82(64.48%)d0.00(0.16%) 1.192446669 - -0.210063788 Hartree
24 BD(1)C2(H12) 2s(30.65%)p2.26(69.27%)d0.00(0.08%) 1.238886848 - -0.126879292 Hartree
25 BD(1)H12(C2) 12s(100.00%) 0.763855703 - 0.106161853 Hartree
26 BD(1)N3(C4) 3s(35.29%)p1.83(64.54%)d0.00(0.17%) 1.180088487 - -0.206457991 Hartree
27 BD(1)C4(N3) 4s(32.48%)p2.08(67.41%)d0.00(0.11%) 0.816628682 - 0.028663441 Hartree
28 BD(2)N3(C4) 3s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.165948569 - -0.183529952 Hartree
29 BD(2)C4(N3) 4s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.950533503 - -0.124903173 Hartree
30 BD(1)C4(C5) 4s(36.86%)p1.71(63.07%)d0.00(0.07%) 0.969229252 - -0.024698296 Hartree
31 BD(1)C5(C4) 5s(35.54%)p1.81(64.41%)d0.00(0.05%) 1.050141193 - -0.060908251 Hartree
32 BD(1)C4(H11) 4s(30.58%)p2.27(69.34%)d0.00(0.08%) 1.238935982 - -0.135635435 Hartree
33 BD(1)H11(C4) 11s(100.00%) 0.763600343 - 0.095186250 Hartree
34 BD(1)C5(C6) 5s(36.31%)p1.75(63.64%)d0.00(0.05%) 1.024131414 - -0.047890813 Hartree
35 BD(1)C6(C5) 6s(34.29%)p1.91(65.63%)d0.00(0.07%) 0.974767449 - -0.020201517 Hartree
36 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.038069628 - -0.135082470 Hartree
37 BD(2)C6(C5) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.955105169 - -0.122131151 Hartree
38 BD(1)C5(N8) 5s(28.01%)p2.57(71.89%)d0.00(0.11%) 0.780734735 - -0.023035437 Hartree
39 BD(1)N8(C5) 8s(40.14%)p1.49(59.80%)d0.00(0.06%) 1.220246171 - -0.267364467 Hartree
40 BD(1)C6(H7) 6s(30.04%)p2.33(69.89%)d0.00(0.07%) 1.259653542 - -0.138902825 Hartree
41 BD(1)H7(C6) 7s(100.00%) 0.733704427 - 0.108967813 Hartree
42 BD(1)N8(C9) 8s(39.73%)p1.51(60.12%)d0.00(0.15%) 1.213582736 - -0.226623737 Hartree
43 BD(1)C9(N8) 9s(53.64%)p0.86(46.31%)d0.00(0.05%) 0.796597332 - 0.111296900 Hartree
44 BD(2)N8(C9) 8s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.473615177 - -0.232948265 Hartree
45 BD(2)C9(N8) 9s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.819738479 - -0.120667549 Hartree
46 BD(1)C9(O10) 9s(38.10%)p1.62(61.78%)d0.00(0.11%) 0.733468126 - 0.036501322 Hartree
47 BD(1)O10(C9) 10s(30.69%)p2.25(68.96%)d0.01(0.35%) 1.352054416 - -0.386306360 Hartree
48 BD(2)C9(O10) 9s(8.10%)p11.30(91.59%)d0.04(0.31%) 0.739427255 - -0.076859427 Hartree
49 BD(2)O10(C9) 10s(7.63%)p12.06(92.06%)d0.04(0.31%) 1.540348575 - -0.327595189 Hartree
50 RY(1)C1 s(0.19%)p99.99(92.63%)d38.16(7.18%) 0.004086159 - 1.243263489 Hartree
51 RY(2)C1 s(0.43%)p99.99(98.85%)d1.66(0.71%) 0.001909295 - 0.721381969 Hartree
52 RY(3)C1 s(0.00%)p1.00(3.95%)d24.33(96.05%) 0.000547660 - 1.871404988 Hartree
53 RY(4)C1 s(0.00%)p1.00(82.49%)d0.21(17.51%) 0.000258682 - 0.784661102 Hartree
54 RY(5)C1 s(94.49%)p0.01(1.22%)d0.05(4.29%) 0.000220399 - 1.022848173 Hartree
55 RY(6)C1 s(0.11%)p6.95(0.77%)d99.99(99.12%) 0.000104502 - 2.345460173 Hartree
56 RY(7)C1 s(99.05%)p0.00(0.12%)d0.01(0.83%) 0.000034279 - 4.209079796 Hartree
57 RY(8)C1 s(4.93%)p1.33(6.54%)d17.95(88.53%) 0.000027958 - 2.158781079 Hartree
58 RY(9)C1 s(0.87%)p0.00(0.00%)d99.99(99.13%) 0.000003235 - 2.254555335 Hartree
59 RY(10)C1 s(0.00%)p1.00(13.61%)d6.35(86.39%) 0.000001079 - 1.660681755 Hartree
60 RY(1)C2 s(3.02%)p27.27(82.47%)d4.80(14.51%) 0.006696889 - 0.990212545 Hartree
61 RY(2)C2 s(1.01%)p94.30(95.26%)d3.69(3.73%) 0.004760577 - 0.951111325 Hartree
62 RY(3)C2 s(0.00%)p1.00(25.70%)d2.89(74.30%) 0.001141611 - 1.627939628 Hartree
63 RY(4)C2 s(0.00%)p1.00(64.00%)d0.56(36.00%) 0.000565453 - 1.052545964 Hartree
64 RY(5)C2 s(29.78%)p0.39(11.66%)d1.97(58.56%) 0.000550486 - 1.747706699 Hartree
65 RY(6)C2 s(51.65%)p0.06(2.92%)d0.88(45.43%) 0.000166365 - 1.704581967 Hartree
66 RY(7)C2 s(73.18%)p0.02(1.50%)d0.35(25.32%) 0.000073260 - 3.341463118 Hartree
67 RY(8)C2 s(38.83%)p0.16(6.34%)d1.41(54.84%) 0.000008122 - 2.625241009 Hartree
68 RY(9)C2 s(0.00%)p1.00(10.35%)d8.66(89.65%) 0.000000226 - 1.696818773 Hartree
69 RY(10)C2 s(2.58%)p0.03(0.08%)d37.70(97.34%) 0.000000458 - 2.250873223 Hartree
70 RY(1)N3 s(2.61%)p36.42(94.96%)d0.93(2.43%) 0.004734992 - 0.837361051 Hartree
71 RY(2)N3 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.001966551 - 1.159935848 Hartree
72 RY(3)N3 s(0.00%)p1.00(0.57%)d99.99(99.43%) 0.000590814 - 1.923941814 Hartree
73 RY(4)N3 s(0.00%)p1.00(89.56%)d0.12(10.44%) 0.000274003 - 0.881932115 Hartree
74 RY(5)N3 s(4.54%)p0.11(0.49%)d20.90(94.96%) 0.000151572 - 2.480597210 Hartree
75 RY(6)N3 s(75.04%)p0.01(0.81%)d0.32(24.15%) 0.000043871 - 1.747575746 Hartree
76 RY(7)N3 s(41.49%)p0.07(3.02%)d1.34(55.50%) 0.000013299 - 2.632437670 Hartree
77 RY(8)N3 s(28.48%)p0.01(0.37%)d2.50(71.15%) 0.000004115 - 2.596688737 Hartree
78 RY(9)N3 s(0.00%)p1.00(10.07%)d8.93(89.93%) 0.000001738 - 1.775411644 Hartree
79 RY(10)N3 s(47.88%)p0.02(0.88%)d1.07(51.23%) 0.000000537 - 3.081100068 Hartree
80 RY(1)C4 s(2.98%)p27.54(81.99%)d5.05(15.04%) 0.006734925 - 1.004552960 Hartree
81 RY(2)C4 s(1.48%)p64.47(95.37%)d2.13(3.15%) 0.004179206 - 0.946714786 Hartree
82 RY(3)C4 s(0.00%)p1.00(21.42%)d3.67(78.58%) 0.001249749 - 1.682199725 Hartree
83 RY(4)C4 s(66.35%)p0.13(8.78%)d0.37(24.87%) 0.000745946 - 1.305570706 Hartree
84 RY(5)C4 s(0.00%)p1.00(70.22%)d0.42(29.78%) 0.000536497 - 0.965158585 Hartree
85 RY(6)C4 s(22.82%)p0.40(9.13%)d2.98(68.05%) 0.000305559 - 2.018146159 Hartree
86 RY(7)C4 s(73.80%)p0.01(0.56%)d0.35(25.64%) 0.000043202 - 3.544701527 Hartree
87 RY(8)C4 s(31.61%)p0.14(4.31%)d2.03(64.08%) 0.000032128 - 2.559360682 Hartree
88 RY(9)C4 s(0.00%)p1.00(8.45%)d10.83(91.55%) 0.000007064 - 1.721927843 Hartree
89 RY(10)C4 s(1.04%)p0.04(0.04%)d94.95(98.91%) 0.000002577 - 2.279923018 Hartree
90 RY(1)C5 s(0.46%)p99.99(96.85%)d5.87(2.69%) 0.004967726 - 1.070609893 Hartree
91 RY(2)C5 s(0.90%)p99.99(90.55%)d9.51(8.55%) 0.004289621 - 1.119897195 Hartree
92 RY(3)C5 s(0.00%)p1.00(43.46%)d1.30(56.54%) 0.001847459 - 1.382236493 Hartree
93 RY(4)C5 s(65.18%)p0.03(1.90%)d0.51(32.92%) 0.001736678 - 1.522661961 Hartree
94 RY(5)C5 s(0.00%)p1.00(5.02%)d18.94(94.98%) 0.000627035 - 1.843754237 Hartree
95 RY(6)C5 s(26.91%)p0.14(3.75%)d2.58(69.34%) 0.000297605 - 2.100728947 Hartree
96 RY(7)C5 s(0.00%)p1.00(51.55%)d0.94(48.45%) 0.000248064 - 1.281914299 Hartree
97 RY(8)C5 s(54.32%)p0.08(4.33%)d0.76(41.35%) 0.000071245 - 3.065017332 Hartree
98 RY(9)C5 s(49.98%)p0.05(2.68%)d0.95(47.35%) 0.000042740 - 3.213760238 Hartree
99 RY(10)C5 s(2.39%)p0.00(0.01%)d40.77(97.60%) 0.000003549 - 2.304951663 Hartree
100 RY(1)C6 s(0.02%)p99.99(93.99%)d99.99(5.99%) 0.004702029 - 1.221523661 Hartree
101 RY(2)C6 s(0.05%)p99.99(98.07%)d35.16(1.88%) 0.002481133 - 0.740540130 Hartree
102 RY(3)C6 s(0.00%)p1.00(18.53%)d4.40(81.47%) 0.000685839 - 1.668628821 Hartree
103 RY(4)C6 s(0.00%)p1.00(76.94%)d0.30(23.06%) 0.000313204 - 0.880027645 Hartree
104 RY(5)C6 s(91.76%)p0.00(0.40%)d0.09(7.85%) 0.000269929 - 1.121156764 Hartree
105 RY(6)C6 s(11.63%)p0.12(1.35%)d7.48(87.02%) 0.000088831 - 2.363531802 Hartree
106 RY(7)C6 s(89.80%)p0.01(0.72%)d0.11(9.48%) 0.000044717 - 3.899522646 Hartree
107 RY(8)C6 s(0.00%)p1.00(4.59%)d20.79(95.41%) 0.000014171 - 1.754444129 Hartree
108 RY(9)C6 s(5.98%)p0.93(5.53%)d14.81(88.49%) 0.000009605 - 2.324825460 Hartree
109 RY(10)C6 s(0.83%)p0.10(0.08%)d99.99(99.08%) 0.000002287 - 2.315324158 Hartree
110 RY(1)H7 s(100.00%) 0.000859462 - 0.566222813 Hartree
111 RY(1)N8 s(0.14%)p99.99(96.58%)d24.02(3.29%) 0.004575788 - 1.155731107 Hartree
112 RY(2)N8 s(0.00%)p1.00(89.86%)d0.11(10.14%) 0.002144686 - 0.958874018 Hartree
113 RY(3)N8 s(40.00%)p1.43(57.12%)d0.07(2.88%) 0.001802897 - 1.594440318 Hartree
114 RY(4)N8 s(0.00%)p1.00(10.14%)d8.86(89.86%) 0.000410905 - 1.860408097 Hartree
115 RY(5)N8 s(56.55%)p0.67(38.09%)d0.09(5.36%) 0.000241376 - 1.727155503 Hartree
116 RY(6)N8 s(1.22%)p4.92(6.00%)d76.14(92.78%) 0.000048888 - 2.208480535 Hartree
117 RY(7)N8 s(51.95%)p0.03(1.42%)d0.90(46.63%) 0.000031090 - 3.347985354 Hartree
118 RY(8)N8 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000011197 - 1.761167774 Hartree
119 RY(9)N8 s(6.37%)p0.05(0.29%)d14.66(93.34%) 0.000010748 - 2.018070045 Hartree
120 RY(10)N8 s(43.89%)p0.02(0.75%)d1.26(55.36%) 0.000003063 - 3.208226128 Hartree
121 RY(1)C9 s(2.14%)p41.89(89.65%)d3.84(8.21%) 0.012221752 - 0.698801029 Hartree
122 RY(2)C9 s(0.00%)p1.00(2.50%)d39.03(97.50%) 0.006562953 - 2.368463862 Hartree
123 RY(3)C9 s(2.39%)p5.87(14.06%)d34.91(83.55%) 0.005841178 - 2.204493085 Hartree
124 RY(4)C9 s(14.79%)p5.40(79.89%)d0.36(5.32%) 0.001939129 - 1.093088521 Hartree
125 RY(5)C9 s(0.00%)p1.00(97.14%)d0.03(2.86%) 0.000410502 - 0.574708610 Hartree
126 RY(6)C9 s(93.87%)p0.05(4.60%)d0.02(1.52%) 0.000347819 - 2.428382442 Hartree
127 RY(7)C9 s(70.38%)p0.16(11.59%)d0.26(18.03%) 0.000069385 - 1.917059449 Hartree
128 RY(8)C9 s(16.34%)p0.01(0.20%)d5.11(83.46%) 0.000005060 - 2.794798778 Hartree
129 RY(9)C9 s(0.00%)p1.00(0.64%)d99.99(99.36%) 0.000000609 - 1.679835379 Hartree
130 RY(10)C9 s(0.24%)p1.39(0.33%)d99.99(99.44%) 0.000001010 - 1.781269567 Hartree
131 RY(1)O10 s(46.26%)p1.16(53.49%)d0.01(0.25%) 0.001670429 - 1.837286305 Hartree
132 RY(2)O10 s(0.00%)p1.00(99.15%)d0.01(0.85%) 0.001438198 - 0.985892310 Hartree
133 RY(3)O10 s(22.84%)p3.37(76.85%)d0.01(0.31%) 0.000899530 - 1.407258555 Hartree
134 RY(4)O10 s(12.86%)p2.25(28.91%)d4.53(58.23%) 0.000008667 - 1.644560121 Hartree
135 RY(5)O10 s(0.00%)p1.00(1.11%)d89.46(98.89%) 0.000004892 - 2.001239329 Hartree
136 RY(6)O10 s(21.50%)p1.86(39.93%)d1.79(38.57%) 0.000002249 - 1.449032804 Hartree
137 RY(7)O10 s(53.15%)p0.00(0.18%)d0.88(46.67%) 0.000000946 - 3.077532987 Hartree
138 RY(8)O10 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000009 - 1.761983143 Hartree
139 RY(9)O10 s(34.19%)p0.04(1.20%)d1.89(64.61%) 0.000000131 - 3.142547389 Hartree
140 RY(10)O10 s(9.18%)p0.02(0.17%)d9.88(90.65%) 0.000000069 - 1.968337381 Hartree
141 RY(1)H11 s(100.00%) 0.000954859 - 0.598799149 Hartree
142 RY(1)H12 s(100.00%) 0.000876043 - 0.576825104 Hartree
143 RY(1)H13 s(100.00%) 0.000784955 - 0.570055634 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 131 1.999996220 - -10.207730623 Hartree
2 CR(1)C2 132 1.999996529 - -10.229748662 Hartree
3 CR(1)N3 133 1.999998355 - -14.344869750 Hartree
4 CR(1)C4 134 1.999996484 - -10.235785244 Hartree
5 CR(1)C5 135 1.999995846 - -10.262946690 Hartree
6 CR(1)C6 136 1.999996343 - -10.216733333 Hartree
7 CR(1)N8 137 1.999998859 - -14.381779666 Hartree
8 CR(1)C9 138 1.999994180 - -10.342807841 Hartree
9 CR(1)O10 139 1.999996537 - -19.210779136 Hartree
10 LP(1)N3 140 1.922502095 - -0.308873297 Hartree
11 LP(1)N8 141 1.623330355 - -0.299505450 Hartree
12 LP(1)O10 142 1.976758563 - -0.617612825 Hartree
13 LP(2)O10 143 1.642410768 - -0.307811306 Hartree
14 BD(1)C1-C2 144, 145 1.987673847 - -0.609669206 Hartree
15 BD(2)C1-C2 146, 147 1.631031545 - -0.262243622 Hartree
16 BD(1)C1-C6 148, 149 1.978654868 - -0.605054031 Hartree
17 BD(1)C1-H13 150, 151 1.981599114 - -0.497351795 Hartree
18 BD(1)C2-N3 152, 153 1.986654604 - -0.708497807 Hartree
19 BD(1)C2-H12 154, 155 1.983318873 - -0.497991559 Hartree
20 BD(1)N3-C4 156, 157 1.984506347 - -0.715551307 Hartree
21 BD(2)N3-C4 158, 159 1.737254763 - -0.307060031 Hartree
22 BD(1)C4-C5 160, 161 1.980171342 - -0.623653907 Hartree
23 BD(1)C4-H11 162, 163 1.982068149 - -0.504319996 Hartree
24 BD(1)C5-C6 164, 165 1.976030160 - -0.617238323 Hartree
25 BD(2)C5-C6 166, 167 1.629435031 - -0.270340458 Hartree
26 BD(1)C5-N8 168, 169 1.970027982 - -0.724395484 Hartree
27 BD(1)C6-H7 170, 171 1.981807252 - -0.502080631 Hartree
28 BD(1)N8-C9 172, 173 1.989863127 - -0.861251813 Hartree
29 BD(2)N8-C9 174, 175 1.929485172 - -0.379739735 Hartree
30 BD(1)C9-O10 176, 177 1.994079637 - -0.881533695 Hartree
31 BD(2)C9-O10 178, 179 1.990843616 - -0.533657572 Hartree
32 BD*(1)C1-C2 0.024213474 - 0.562768434 Hartree
33 BD*(2)C1-C2 0.303652862 β 0.020791150 Hartree
34 BD*(1)C1-C6 0.012338295 β 0.569919448 Hartree
35 BD*(1)C1-H13 0.012002594 β 0.478577962 Hartree
36 BD*(1)C2-N3 0.014415491 β 0.528412719 Hartree
37 BD*(1)C2-H12 0.019423678 β 0.477274120 Hartree
38 BD*(1)N3-C4 0.012210822 β 0.537756757 Hartree
39 BD*(2)N3-C4 0.379227310 β -0.001373093 Hartree
40 BD*(1)C4-C5 0.039199104 β 0.538047361 Hartree
41 BD*(1)C4-H11 0.020468177 β 0.463870811 Hartree
42 BD*(1)C5-C6 0.022868702 β 0.549145993 Hartree
43 BD*(2)C5-C6 0.363739766 β 0.013126837 Hartree
44 BD*(1)C5-N8 0.030952924 β 0.433995580 Hartree
45 BD*(1)C6-H7 0.011550717 β 0.472145619 Hartree
46 BD*(1)N8-C9 0.020316941 β 0.745924976 Hartree
47 BD*(2)N8-C9 0.363868485 β 0.026123921 Hartree
48 BD*(1)C9-O10 0.091442904 β 0.531728656 Hartree
49 BD*(2)C9-O10 0.288932213 β 0.129202957 Hartree
50 RY(1)C1 180 0.004086159 β 1.243263489 Hartree
51 RY(2)C1 181 0.001909295 β 0.721381969 Hartree
52 RY(3)C1 182 0.000547660 β 1.871404988 Hartree
53 RY(4)C1 183 0.000258682 β 0.784661102 Hartree
54 RY(5)C1 184 0.000220399 β 1.022848173 Hartree
55 RY(6)C1 185 0.000104502 β 2.345460173 Hartree
56 RY(7)C1 186 0.000034279 β 4.209079796 Hartree
57 RY(8)C1 187 0.000027958 β 2.158781079 Hartree
58 RY(9)C1 188 0.000003235 β 2.254555335 Hartree
59 RY(10)C1 189 0.000001079 β 1.660681755 Hartree
60 RY(1)C2 190 0.006696889 β 0.990212545 Hartree
61 RY(2)C2 191 0.004760577 β 0.951111325 Hartree
62 RY(3)C2 192 0.001141611 β 1.627939628 Hartree
63 RY(4)C2 193 0.000565453 β 1.052545964 Hartree
64 RY(5)C2 194 0.000550486 β 1.747706699 Hartree
65 RY(6)C2 195 0.000166365 β 1.704581967 Hartree
66 RY(7)C2 196 0.000073260 β 3.341463118 Hartree
67 RY(8)C2 197 0.000008122 β 2.625241009 Hartree
68 RY(9)C2 198 0.000000226 β 1.696818773 Hartree
69 RY(10)C2 199 0.000000458 β 2.250873223 Hartree
70 RY(1)N3 200 0.004734992 β 0.837361051 Hartree
71 RY(2)N3 201 0.001966551 β 1.159935848 Hartree
72 RY(3)N3 202 0.000590814 β 1.923941814 Hartree
73 RY(4)N3 203 0.000274003 β 0.881932115 Hartree
74 RY(5)N3 204 0.000151572 β 2.480597210 Hartree
75 RY(6)N3 205 0.000043871 β 1.747575746 Hartree
76 RY(7)N3 206 0.000013299 β 2.632437670 Hartree
77 RY(8)N3 207 0.000004115 β 2.596688737 Hartree
78 RY(9)N3 208 0.000001738 β 1.775411644 Hartree
79 RY(10)N3 209 0.000000537 β 3.081100068 Hartree
80 RY(1)C4 210 0.006734925 β 1.004552960 Hartree
81 RY(2)C4 211 0.004179206 β 0.946714786 Hartree
82 RY(3)C4 212 0.001249749 β 1.682199725 Hartree
83 RY(4)C4 213 0.000745946 β 1.305570706 Hartree
84 RY(5)C4 214 0.000536497 β 0.965158585 Hartree
85 RY(6)C4 215 0.000305559 β 2.018146159 Hartree
86 RY(7)C4 216 0.000043202 β 3.544701527 Hartree
87 RY(8)C4 217 0.000032128 β 2.559360682 Hartree
88 RY(9)C4 218 0.000007064 β 1.721927843 Hartree
89 RY(10)C4 219 0.000002577 β 2.279923018 Hartree
90 RY(1)C5 220 0.004967726 β 1.070609893 Hartree
91 RY(2)C5 221 0.004289621 β 1.119897195 Hartree
92 RY(3)C5 222 0.001847459 β 1.382236493 Hartree
93 RY(4)C5 223 0.001736678 β 1.522661961 Hartree
94 RY(5)C5 224 0.000627035 β 1.843754237 Hartree
95 RY(6)C5 225 0.000297605 β 2.100728947 Hartree
96 RY(7)C5 226 0.000248064 β 1.281914299 Hartree
97 RY(8)C5 227 0.000071245 β 3.065017332 Hartree
98 RY(9)C5 228 0.000042740 β 3.213760238 Hartree
99 RY(10)C5 229 0.000003549 β 2.304951663 Hartree
100 RY(1)C6 230 0.004702029 β 1.221523661 Hartree
101 RY(2)C6 231 0.002481133 β 0.740540130 Hartree
102 RY(3)C6 232 0.000685839 β 1.668628821 Hartree
103 RY(4)C6 233 0.000313204 β 0.880027645 Hartree
104 RY(5)C6 234 0.000269929 β 1.121156764 Hartree
105 RY(6)C6 235 0.000088831 β 2.363531802 Hartree
106 RY(7)C6 236 0.000044717 β 3.899522646 Hartree
107 RY(8)C6 237 0.000014171 β 1.754444129 Hartree
108 RY(9)C6 238 0.000009605 β 2.324825460 Hartree
109 RY(10)C6 239 0.000002287 β 2.315324158 Hartree
110 RY(1)H7 240 0.000859462 β 0.566222813 Hartree
111 RY(1)N8 241 0.004575788 β 1.155731107 Hartree
112 RY(2)N8 242 0.002144686 β 0.958874018 Hartree
113 RY(3)N8 243 0.001802897 β 1.594440318 Hartree
114 RY(4)N8 244 0.000410905 β 1.860408097 Hartree
115 RY(5)N8 245 0.000241376 β 1.727155503 Hartree
116 RY(6)N8 246 0.000048888 β 2.208480535 Hartree
117 RY(7)N8 247 0.000031090 β 3.347985354 Hartree
118 RY(8)N8 248 0.000011197 β 1.761167774 Hartree
119 RY(9)N8 249 0.000010748 β 2.018070045 Hartree
120 RY(10)N8 250 0.000003063 β 3.208226128 Hartree
121 RY(1)C9 251 0.012221752 β 0.698801029 Hartree
122 RY(2)C9 252 0.006562953 β 2.368463862 Hartree
123 RY(3)C9 253 0.005841178 β 2.204493085 Hartree
124 RY(4)C9 254 0.001939129 β 1.093088521 Hartree
125 RY(5)C9 255 0.000410502 β 0.574708610 Hartree
126 RY(6)C9 256 0.000347819 β 2.428382442 Hartree
127 RY(7)C9 257 0.000069385 β 1.917059449 Hartree
128 RY(8)C9 258 0.000005060 β 2.794798778 Hartree
129 RY(9)C9 259 0.000000609 β 1.679835379 Hartree
130 RY(10)C9 260 0.000001010 β 1.781269567 Hartree
131 RY(1)O10 261 0.001670429 β 1.837286305 Hartree
132 RY(2)O10 262 0.001438198 β 0.985892310 Hartree
133 RY(3)O10 263 0.000899530 β 1.407258555 Hartree
134 RY(4)O10 264 0.000008667 β 1.644560121 Hartree
135 RY(5)O10 265 0.000004892 β 2.001239329 Hartree
136 RY(6)O10 266 0.000002249 β 1.449032804 Hartree
137 RY(7)O10 267 0.000000946 β 3.077532987 Hartree
138 RY(8)O10 268 0.000000009 β 1.761983143 Hartree
139 RY(9)O10 269 0.000000131 β 3.142547389 Hartree
140 RY(10)O10 270 0.000000069 β 1.968337381 Hartree
141 RY(1)H11 271 0.000954859 β 0.598799149 Hartree
142 RY(1)H12 272 0.000876043 β 0.576825104 Hartree
143 RY(1)H13 273 0.000784955 β 0.570055634 Hartree

Quote

A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW.