WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₁₃(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-274.300054271 Hartree
Dipole Moment	3.1751 Debye
Server	chem344 (2024580)
CPU time	25.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.2483385	0.14170931878
b	2.2280425	0.07431949806
c	1.5894395	0.05301799487

Partial Charges

Atom	Symbol	Charge
1	C	-0.281227
2	C	-0.289704
3	C	-0.281227
4	C	-0.382663
5	C	0.307624
6	C	-0.382663
7	H	0.228712
8	H	0.253826
9	C	-0.550585
10	H	0.242157
11	H	0.264993
12	H	0.242157
13	H	0.253826
14	H	0.228712
15	H	0.187631
16	H	0.201678
17	H	0.166604
18	H	0.200840
19	H	0.187631
20	H	0.201678

Molecular Orbitals

Display Range		- / 131
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.49406 Hartree
2	-	2	-10.39275 Hartree
3	-	2	-10.39274 Hartree
4	-	2	-10.39079 Hartree
5	-	2	-10.35343 Hartree
6	-	2	-10.35342 Hartree
7	-	2	-10.33887 Hartree
8	-	2	-1.05983 Hartree
9	-	2	-0.96270 Hartree
10	-	2	-0.94315 Hartree
11	-	2	-0.88783 Hartree
12	-	2	-0.81335 Hartree
13	-	2	-0.77006 Hartree
14	-	2	-0.71586 Hartree
15	-	2	-0.67207 Hartree
16	-	2	-0.64539 Hartree
17	-	2	-0.64449 Hartree
18	-	2	-0.61590 Hartree
19	-	2	-0.61312 Hartree
20	-	2	-0.58511 Hartree
21	-	2	-0.58143 Hartree
22	-	2	-0.57227 Hartree
23	-	2	-0.55532 Hartree
24	-	2	-0.52376 Hartree
25	-	2	-0.49232 Hartree
26	-	2	-0.49027 Hartree
27	-	2	-0.48958 Hartree
28	-	0	-0.30152 Hartree
29	-	0	-0.09355 Hartree
30	-	0	-0.06168 Hartree
31	-	0	-0.04874 Hartree
32	-	0	-0.04280 Hartree
33	-	0	-0.02754 Hartree
34	-	0	-0.02668 Hartree
35	-	0	-0.01012 Hartree
36	-	0	-0.00658 Hartree
37	-	0	0.00463 Hartree
38	-	0	0.01148 Hartree
39	-	0	0.01291 Hartree
40	-	0	0.02141 Hartree
41	-	0	0.04003 Hartree
42	-	0	0.04507 Hartree
43	-	0	0.05588 Hartree
44	-	0	0.08611 Hartree
45	-	0	0.09797 Hartree
46	-	0	0.09905 Hartree
47	-	0	0.12048 Hartree
48	-	0	0.15902 Hartree
49	-	0	0.31746 Hartree
50	-	0	0.32346 Hartree
51	-	0	0.33054 Hartree
52	-	0	0.35764 Hartree
53	-	0	0.36220 Hartree
54	-	0	0.37193 Hartree
55	-	0	0.40883 Hartree
56	-	0	0.42131 Hartree
57	-	0	0.45036 Hartree
58	-	0	0.46272 Hartree
59	-	0	0.48574 Hartree
60	-	0	0.50714 Hartree
61	-	0	0.53967 Hartree
62	-	0	0.55873 Hartree
63	-	0	0.55900 Hartree
64	-	0	0.58211 Hartree
65	-	0	0.60186 Hartree
66	-	0	0.63434 Hartree
67	-	0	0.63450 Hartree
68	-	0	0.66653 Hartree
69	-	0	0.67066 Hartree
70	-	0	0.67806 Hartree
71	-	0	0.71954 Hartree
72	-	0	0.72086 Hartree
73	-	0	0.73787 Hartree
74	-	0	0.74656 Hartree
75	-	0	0.75086 Hartree
76	-	0	0.75622 Hartree
77	-	0	0.78138 Hartree
78	-	0	0.79659 Hartree
79	-	0	0.80459 Hartree
80	-	0	0.80707 Hartree
81	-	0	0.84092 Hartree
82	-	0	0.94086 Hartree
83	-	0	0.97118 Hartree
84	-	0	0.98353 Hartree
85	-	0	1.17188 Hartree
86	-	0	1.18292 Hartree
87	-	0	1.18322 Hartree
88	-	0	1.20154 Hartree
89	-	0	1.31096 Hartree
90	-	0	1.32758 Hartree
91	-	0	1.43883 Hartree
92	-	0	1.49016 Hartree
93	-	0	1.50870 Hartree
94	-	0	1.55426 Hartree
95	-	0	1.59778 Hartree
96	-	0	1.63157 Hartree
97	-	0	1.67032 Hartree
98	-	0	1.72919 Hartree
99	-	0	1.75328 Hartree
100	-	0	1.75508 Hartree
101	-	0	1.77167 Hartree
102	-	0	1.77893 Hartree
103	-	0	1.79270 Hartree
104	-	0	1.82405 Hartree
105	-	0	1.90198 Hartree
106	-	0	1.93429 Hartree
107	-	0	2.00046 Hartree
108	-	0	2.01863 Hartree
109	-	0	2.05113 Hartree
110	-	0	2.06180 Hartree
111	-	0	2.08374 Hartree
112	-	0	2.13739 Hartree
113	-	0	2.16752 Hartree
114	-	0	2.19347 Hartree
115	-	0	2.19487 Hartree
116	-	0	2.20814 Hartree
117	-	0	2.24602 Hartree
118	-	0	2.38132 Hartree
119	-	0	2.42019 Hartree
120	-	0	2.43008 Hartree
121	-	0	2.49621 Hartree
122	-	0	2.52695 Hartree
123	-	0	2.66315 Hartree
124	-	0	2.67705 Hartree
125	-	0	3.88581 Hartree
126	-	0	4.00232 Hartree
127	-	0	4.06319 Hartree
128	-	0	4.11034 Hartree
129	-	0	4.27772 Hartree
130	-	0	4.33564 Hartree
131	-	0	4.37619 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46073
2	C	-0.47904
3	C	-0.46073
4	C	-0.55285
5	C	0.47511
6	C	-0.55285
7	H	0.29761
8	H	0.33577
9	C	-0.76044
10	H	0.29534
11	H	0.33401
12	H	0.29534
13	H	0.33577
14	H	0.29761
15	H	0.25819
16	H	0.27884
17	H	0.24480
18	H	0.28122
19	H	0.25819
20	H	0.27884

Natural Atomic Orbitals

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999325758	-10.219510548 Hartree
2	C1 Val(2S)	1.042372825	-0.402047560 Hartree
3	C1 Ryd(3S)	0.000586337	1.265477109 Hartree
4	C1 Ryd(4S)	0.000020964	4.113343121 Hartree
5	C1 Val(2p)	1.239491913	-0.246937070 Hartree
6	C1 Ryd(3p)	0.003393785	0.636456593 Hartree
7	C1 Val(2p)	0.992698166	-0.228784883 Hartree
8	C1 Ryd(3p)	0.002027884	0.478816849 Hartree
9	C1 Val(2p)	1.173913301	-0.241957114 Hartree
10	C1 Ryd(3p)	0.003464074	0.571924967 Hartree
11	C1 Ryd(3d)	0.000390528	1.813789972 Hartree
12	C1 Ryd(3d)	0.000655191	1.953470165 Hartree
13	C1 Ryd(3d)	0.000415779	1.865378839 Hartree
14	C1 Ryd(3d)	0.001022276	2.050859853 Hartree
15	C1 Ryd(3d)	0.000947548	2.004895451 Hartree
16	C2 Cor(1S)	1.999323044	-10.203232175 Hartree
17	C2 Val(2S)	1.037917410	-0.389971322 Hartree
18	C2 Ryd(3S)	0.000596494	1.269298540 Hartree
19	C2 Ryd(4S)	0.000022856	4.121934281 Hartree
20	C2 Val(2p)	1.185411667	-0.229965147 Hartree
21	C2 Ryd(3p)	0.002175232	0.563448403 Hartree
22	C2 Val(2p)	1.233939174	-0.237725766 Hartree
23	C2 Ryd(3p)	0.004458653	0.686452664 Hartree
24	C2 Val(2p)	1.009712984	-0.218063893 Hartree
25	C2 Ryd(3p)	0.002029791	0.478462792 Hartree
26	C2 Ryd(3d)	0.000341381	1.803692470 Hartree
27	C2 Ryd(3d)	0.000525309	1.955613553 Hartree
28	C2 Ryd(3d)	0.000455568	1.892130718 Hartree
29	C2 Ryd(3d)	0.001232835	2.066917702 Hartree
30	C2 Ryd(3d)	0.000900984	2.035227692 Hartree
31	C3 Cor(1S)	1.999325758	-10.219510548 Hartree
32	C3 Val(2S)	1.042372825	-0.402047560 Hartree
33	C3 Ryd(3S)	0.000586337	1.265477109 Hartree
34	C3 Ryd(4S)	0.000020964	4.113343121 Hartree
35	C3 Val(2p)	1.239491913	-0.246937070 Hartree
36	C3 Ryd(3p)	0.003393785	0.636456593 Hartree
37	C3 Val(2p)	0.992698166	-0.228784883 Hartree
38	C3 Ryd(3p)	0.002027884	0.478816849 Hartree
39	C3 Val(2p)	1.173913301	-0.241957114 Hartree
40	C3 Ryd(3p)	0.003464074	0.571924967 Hartree
41	C3 Ryd(3d)	0.000390528	1.813789972 Hartree
42	C3 Ryd(3d)	0.000655191	1.953470165 Hartree
43	C3 Ryd(3d)	0.000415779	1.865378839 Hartree
44	C3 Ryd(3d)	0.001022276	2.050859853 Hartree
45	C3 Ryd(3d)	0.000947548	2.004895451 Hartree
46	C4 Cor(1S)	1.999103572	-10.249668949 Hartree
47	C4 Val(2S)	1.047049087	-0.447700360 Hartree
48	C4 Ryd(3S)	0.000996334	1.245893262 Hartree
49	C4 Ryd(4S)	0.000029409	4.106940368 Hartree
50	C4 Val(2p)	1.230025439	-0.306126310 Hartree
51	C4 Ryd(3p)	0.002655816	0.598227108 Hartree
52	C4 Val(2p)	1.124838429	-0.283234404 Hartree
53	C4 Ryd(3p)	0.003174042	0.506726905 Hartree
54	C4 Val(2p)	1.138123272	-0.287322209 Hartree
55	C4 Ryd(3p)	0.003242364	0.495581078 Hartree
56	C4 Ryd(3d)	0.001043255	1.816375202 Hartree
57	C4 Ryd(3d)	0.000335815	1.833342937 Hartree
58	C4 Ryd(3d)	0.001009747	1.929997300 Hartree
59	C4 Ryd(3d)	0.000527665	2.009800278 Hartree
60	C4 Ryd(3d)	0.000694186	2.023352927 Hartree
61	C5 Cor(1S)	1.999148323	-10.346985048 Hartree
62	C5 Val(2S)	0.959899380	-0.449067483 Hartree
63	C5 Ryd(3S)	0.000734763	0.855693428 Hartree
64	C5 Ryd(4S)	0.000017770	3.923431056 Hartree
65	C5 Val(2p)	0.513197105	-0.320214105 Hartree
66	C5 Ryd(3p)	0.000835096	0.490902499 Hartree
67	C5 Val(2p)	0.976737189	-0.298609739 Hartree
68	C5 Ryd(3p)	0.003203276	0.715536795 Hartree
69	C5 Val(2p)	1.064439158	-0.280544061 Hartree
70	C5 Ryd(3p)	0.002733040	0.663591834 Hartree
71	C5 Ryd(3d)	0.000435479	1.877139194 Hartree
72	C5 Ryd(3d)	0.000815383	1.771769094 Hartree
73	C5 Ryd(3d)	0.000982115	2.033685191 Hartree
74	C5 Ryd(3d)	0.000832081	1.809694061 Hartree
75	C5 Ryd(3d)	0.000883512	2.091048344 Hartree
76	C6 Cor(1S)	1.999103572	-10.249668949 Hartree
77	C6 Val(2S)	1.047049087	-0.447700360 Hartree
78	C6 Ryd(3S)	0.000996334	1.245893262 Hartree
79	C6 Ryd(4S)	0.000029409	4.106940368 Hartree
80	C6 Val(2p)	1.230025439	-0.306126310 Hartree
81	C6 Ryd(3p)	0.002655816	0.598227108 Hartree
82	C6 Val(2p)	1.124838429	-0.283234404 Hartree
83	C6 Ryd(3p)	0.003174042	0.506726905 Hartree
84	C6 Val(2p)	1.138123272	-0.287322209 Hartree
85	C6 Ryd(3p)	0.003242364	0.495581078 Hartree
86	C6 Ryd(3d)	0.001043255	1.816375202 Hartree
87	C6 Ryd(3d)	0.000335815	1.833342937 Hartree
88	C6 Ryd(3d)	0.001009747	1.929997300 Hartree
89	C6 Ryd(3d)	0.000527665	2.009800278 Hartree
90	C6 Ryd(3d)	0.000694186	2.023352927 Hartree
91	H7 Val(1S)	0.701420787	-0.073927019 Hartree
92	H7 Ryd(2S)	0.000969674	0.475143633 Hartree
93	H8 Val(1S)	0.663013021	-0.113048700 Hartree
94	H8 Ryd(2S)	0.001214170	0.498646687 Hartree
95	C9 Cor(1S)	1.999205495	-10.252504556 Hartree
96	C9 Val(2S)	1.116059770	-0.477597007 Hartree
97	C9 Ryd(3S)	0.000573119	1.086528654 Hartree
98	C9 Ryd(4S)	0.000012811	4.019130001 Hartree
99	C9 Val(2p)	1.204940574	-0.309288914 Hartree
100	C9 Ryd(3p)	0.000662947	0.400016915 Hartree
101	C9 Val(2p)	1.123959623	-0.290448562 Hartree
102	C9 Ryd(3p)	0.001838009	0.378478560 Hartree
103	C9 Val(2p)	1.305490988	-0.301596954 Hartree
104	C9 Ryd(3p)	0.004601004	0.505685116 Hartree
105	C9 Ryd(3d)	0.000593484	1.822052981 Hartree
106	C9 Ryd(3d)	0.000170412	1.694606093 Hartree
107	C9 Ryd(3d)	0.000842847	2.019821077 Hartree
108	C9 Ryd(3d)	0.000485970	1.908833242 Hartree
109	C9 Ryd(3d)	0.001001050	1.932763635 Hartree
110	H10 Val(1S)	0.704042799	-0.082571852 Hartree
111	H10 Ryd(2S)	0.000613569	0.477498377 Hartree
112	H11 Val(1S)	0.665483595	-0.114314950 Hartree
113	H11 Ryd(2S)	0.000510685	0.478707939 Hartree
114	H12 Val(1S)	0.704042799	-0.082571852 Hartree
115	H12 Ryd(2S)	0.000613569	0.477498377 Hartree
116	H13 Val(1S)	0.663013021	-0.113048700 Hartree
117	H13 Ryd(2S)	0.001214170	0.498646687 Hartree
118	H14 Val(1S)	0.701420787	-0.073927019 Hartree
119	H14 Ryd(2S)	0.000969674	0.475143633 Hartree
120	H15 Val(1S)	0.740444770	-0.053623174 Hartree
121	H15 Ryd(2S)	0.001369536	0.507228397 Hartree
122	H16 Val(1S)	0.720280978	-0.034971881 Hartree
123	H16 Ryd(2S)	0.000881500	0.495758586 Hartree
124	H17 Val(1S)	0.753785906	-0.053781155 Hartree
125	H17 Ryd(2S)	0.001413957	0.518366958 Hartree
126	H18 Val(1S)	0.717906418	-0.025070330 Hartree
127	H18 Ryd(2S)	0.000873157	0.509316483 Hartree
128	H19 Val(1S)	0.740444770	-0.053623174 Hartree
129	H19 Ryd(2S)	0.001369536	0.507228397 Hartree
130	H20 Val(1S)	0.720280978	-0.034971881 Hartree
131	H20 Ryd(2S)	0.000881500	0.495758586 Hartree

Natural Hybrid Orbitals

Display Range		- / 131
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.64%)p2.62(72.32%)d0.00(0.04%)	1.013661190	-0.263442332 Hartree
2	BD(1)C2(C1) 2s(26.27%)p2.80(73.68%)d0.00(0.05%)	0.983426287	-0.250846925 Hartree
3	BD(1)C1(C6) 1s(24.31%)p3.11(75.63%)d0.00(0.05%)	0.922759651	-0.258644537 Hartree
4	BD(1)C6(C1) 6s(28.95%)p2.45(71.02%)d0.00(0.03%)	1.060622192	-0.313957980 Hartree
5	BD(1)C1(H19) 1s(23.46%)p3.26(76.47%)d0.00(0.07%)	1.250159686	-0.291124720 Hartree
6	BD(1)H19(C1) 19s(100.00%)	0.740440439	-0.052205639 Hartree
7	BD(1)C1(H20) 1s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.267199594	-0.289867091 Hartree
8	BD(1)H20(C1) 20s(100.00%)	0.720279734	-0.034193754 Hartree
9	BD(1)C2(C3) 2s(26.27%)p2.80(73.68%)d0.00(0.05%)	0.983426287	-0.250846925 Hartree
10	BD(1)C3(C2) 3s(27.64%)p2.62(72.32%)d0.00(0.04%)	1.013661190	-0.263442332 Hartree
11	BD(1)C2(H17) 2s(23.23%)p3.30(76.71%)d0.00(0.07%)	1.240976182	-0.279555936 Hartree
12	BD(1)H17(C2) 17s(100.00%)	0.753781297	-0.052344717 Hartree
13	BD(1)C2(H18) 2s(24.17%)p3.13(75.77%)d0.00(0.06%)	1.264766069	-0.278018266 Hartree
14	BD(1)H18(C2) 18s(100.00%)	0.717904955	-0.024224080 Hartree
15	BD(1)C3(C4) 3s(24.31%)p3.11(75.63%)d0.00(0.05%)	0.922759651	-0.258644537 Hartree
16	BD(1)C4(C3) 4s(28.95%)p2.45(71.02%)d0.00(0.03%)	1.060622192	-0.313957980 Hartree
17	BD(1)C3(H15) 3s(23.46%)p3.26(76.47%)d0.00(0.07%)	1.250159686	-0.291124720 Hartree
18	BD(1)H15(C3) 15s(100.00%)	0.740440439	-0.052205639 Hartree
19	BD(1)C3(H16) 3s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.267199594	-0.289867091 Hartree
20	BD(1)H16(C3) 16s(100.00%)	0.720279734	-0.034193754 Hartree
21	BD(1)C4(C5) 4s(26.72%)p2.74(73.22%)d0.00(0.06%)	0.979057624	-0.302997258 Hartree
22	BD(1)C5(C4) 5s(33.29%)p2.00(66.67%)d0.00(0.04%)	1.028795320	-0.334518457 Hartree
23	BD(1)C4(H13) 4s(19.44%)p4.14(80.48%)d0.00(0.08%)	1.229689766	-0.347486597 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.663008884	-0.111617898 Hartree
25	BD(1)C4(H14) 4s(24.88%)p3.02(75.06%)d0.00(0.06%)	1.276540185	-0.342249189 Hartree
26	BD(1)H14(C4) 14s(100.00%)	0.701417601	-0.072690936 Hartree
27	BD(1)C5(C6) 5s(33.29%)p2.00(66.67%)d0.00(0.04%)	1.028795320	-0.334518457 Hartree
28	BD(1)C6(C5) 6s(26.72%)p2.74(73.22%)d0.00(0.06%)	0.979057624	-0.302997258 Hartree
29	BD(1)C5(C9) 5s(33.36%)p2.00(66.60%)d0.00(0.04%)	1.031208435	-0.342878061 Hartree
30	BD(1)C9(C5) 9s(28.01%)p2.57(71.93%)d0.00(0.06%)	0.969661188	-0.304091292 Hartree
31	BD(1)C6(H7) 6s(24.88%)p3.02(75.06%)d0.00(0.06%)	1.276540185	-0.342249189 Hartree
32	BD(1)H7(C6) 7s(100.00%)	0.701417601	-0.072690936 Hartree
33	BD(1)C6(H8) 6s(19.44%)p4.14(80.48%)d0.00(0.08%)	1.229689766	-0.347486597 Hartree
34	BD(1)H8(C6) 8s(100.00%)	0.663008884	-0.111617898 Hartree
35	BD(1)C9(H10) 9s(25.43%)p2.93(74.52%)d0.00(0.05%)	1.274920985	-0.349687003 Hartree
36	BD(1)H10(C9) 10s(100.00%)	0.704042120	-0.082002154 Hartree
37	BD(1)C9(H11) 9s(21.14%)p3.73(78.80%)d0.00(0.07%)	1.236791576	-0.354742829 Hartree
38	BD(1)H11(C9) 11s(100.00%)	0.665483580	-0.114228941 Hartree
39	BD(1)C9(H12) 9s(25.43%)p2.93(74.52%)d0.00(0.05%)	1.274920985	-0.349687003 Hartree
40	BD(1)H12(C9) 12s(100.00%)	0.704042120	-0.082002154 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999324909	-10.219335515 Hartree
42	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999323102	-10.203096093 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999324909	-10.219335515 Hartree
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999103765	-10.249892584 Hartree
45	CR(1)C5 s(100.00%)	1.999148138	-10.347235631 Hartree
46	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999103765	-10.249892584 Hartree
47	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999207372	-10.252678615 Hartree
48	LP*(1)C5 s(0.01%)p1.00(99.99%)d0.00(0.00%)	0.427514652	-0.327264381 Hartree
49	RY*(1)C1 s(1.78%)p50.98(90.87%)d4.12(7.35%)	0.003899634	0.911863310 Hartree
50	RY*(2)C1 s(0.03%)p99.99(89.57%)d99.99(10.41%)	0.001899453	0.639469724 Hartree
51	RY*(3)C1 s(1.29%)p63.97(82.35%)d12.71(16.37%)	0.001109982	0.735056243 Hartree
52	RY*(4)C1 s(82.63%)p0.08(6.34%)d0.13(11.03%)	0.000350046	1.378306966 Hartree
53	RY*(5)C1 s(0.38%)p3.71(1.40%)d99.99(98.22%)	0.000229675	1.711881326 Hartree
54	RY*(6)C1 s(7.29%)p1.12(8.18%)d11.60(84.53%)	0.000096755	1.989850179 Hartree
55	RY*(7)C1 s(0.10%)p4.97(0.48%)d99.99(99.42%)	0.000006291	1.886859545 Hartree
56	RY*(8)C1 s(8.04%)p1.49(12.01%)d9.95(79.96%)	0.000009384	1.686470526 Hartree
57	RY*(9)C1 s(97.32%)p0.00(0.23%)d0.03(2.45%)	0.000006798	3.943613652 Hartree
58	RY*(10)C1 s(1.22%)p7.19(8.74%)d74.06(90.04%)	0.000013278	1.854218467 Hartree
59	RY*(1)C2 s(3.40%)p26.29(89.48%)d2.09(7.12%)	0.003711765	0.935405405 Hartree
60	RY*(2)C2 s(0.76%)p99.99(76.55%)d29.69(22.68%)	0.001568583	0.844319985 Hartree
61	RY*(3)C2 s(0.00%)p1.00(93.72%)d0.07(6.28%)	0.001169391	0.576065882 Hartree
62	RY*(4)C2 s(78.85%)p0.06(4.52%)d0.21(16.63%)	0.000308882	1.491040176 Hartree
63	RY*(5)C2 s(0.00%)p1.00(1.82%)d53.80(98.18%)	0.000217077	1.705179110 Hartree
64	RY*(6)C2 s(0.00%)p1.00(4.52%)d21.12(95.48%)	0.000080470	2.034666152 Hartree
65	RY*(7)C2 s(17.32%)p0.96(16.65%)d3.81(66.03%)	0.000045970	2.084811670 Hartree
66	RY*(8)C2 s(2.33%)p0.39(0.91%)d41.49(96.76%)	0.000009835	1.799380322 Hartree
67	RY*(9)C2 s(12.15%)p0.73(8.91%)d6.50(78.94%)	0.000011111	1.864459678 Hartree
68	RY*(10)C2 s(85.24%)p0.04(3.08%)d0.14(11.68%)	0.000002367	3.521256274 Hartree
69	RY*(1)C3 s(1.78%)p50.98(90.87%)d4.12(7.35%)	0.003899634	0.911863310 Hartree
70	RY*(2)C3 s(0.03%)p99.99(89.57%)d99.99(10.41%)	0.001899453	0.639469724 Hartree
71	RY*(3)C3 s(1.29%)p63.97(82.35%)d12.71(16.37%)	0.001109982	0.735056243 Hartree
72	RY*(4)C3 s(82.63%)p0.08(6.34%)d0.13(11.03%)	0.000350046	1.378306966 Hartree
73	RY*(5)C3 s(0.38%)p3.71(1.40%)d99.99(98.22%)	0.000229675	1.711881326 Hartree
74	RY*(6)C3 s(7.29%)p1.12(8.18%)d11.60(84.53%)	0.000096755	1.989850179 Hartree
75	RY*(7)C3 s(0.10%)p4.97(0.48%)d99.99(99.42%)	0.000006291	1.886859545 Hartree
76	RY*(8)C3 s(8.04%)p1.49(12.01%)d9.95(79.96%)	0.000009384	1.686470526 Hartree
77	RY*(9)C3 s(97.32%)p0.00(0.23%)d0.03(2.45%)	0.000006798	3.943613652 Hartree
78	RY*(10)C3 s(1.22%)p7.19(8.74%)d74.06(90.04%)	0.000013278	1.854218467 Hartree
79	RY*(1)C4 s(0.02%)p99.99(94.22%)d99.99(5.76%)	0.004990527	0.783870425 Hartree
80	RY*(2)C4 s(12.11%)p5.68(68.81%)d1.58(19.08%)	0.001251132	0.919615866 Hartree
81	RY*(3)C4 s(1.34%)p49.76(66.78%)d23.75(31.88%)	0.000881961	0.941072306 Hartree
82	RY*(4)C4 s(67.75%)p0.16(11.01%)d0.31(21.24%)	0.000420890	1.317200181 Hartree
83	RY*(5)C4 s(11.14%)p1.35(15.08%)d6.62(73.78%)	0.000129641	1.704926483 Hartree
84	RY*(6)C4 s(3.00%)p8.28(24.84%)d24.04(72.16%)	0.000103160	1.532612154 Hartree
85	RY*(7)C4 s(21.62%)p0.31(6.63%)d3.32(71.75%)	0.000029923	2.260801477 Hartree
86	RY*(8)C4 s(77.75%)p0.05(4.02%)d0.23(18.23%)	0.000008616	3.387727609 Hartree
87	RY*(9)C4 s(0.91%)p5.74(5.21%)d99.99(93.88%)	0.000011531	1.791640547 Hartree
88	RY*(10)C4 s(4.35%)p0.83(3.62%)d21.14(92.02%)	0.000007520	1.909301691 Hartree
89	RY*(1)C5 s(0.63%)p99.99(91.61%)d12.22(7.75%)	0.003217204	0.914291022 Hartree
90	RY*(2)C5 s(0.00%)p1.00(95.23%)d0.05(4.77%)	0.002845188	0.757419517 Hartree
91	RY*(3)C5 s(39.03%)p0.13(4.92%)d1.44(56.05%)	0.000898999	1.243326483 Hartree
92	RY*(4)C5 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000773577	1.684995217 Hartree
93	RY*(5)C5 s(48.17%)p0.17(8.00%)d0.91(43.83%)	0.000664476	1.219456120 Hartree
94	RY*(6)C5 s(0.00%)p1.00(4.77%)d19.97(95.23%)	0.000483169	2.022924976 Hartree
95	RY*(7)C5 s(2.73%)p5.23(14.29%)d30.35(82.98%)	0.000391915	1.858539564 Hartree
96	RY*(8)C5 s(9.09%)p8.51(77.41%)d1.49(13.50%)	0.000132964	0.675289481 Hartree
97	RY*(9)C5 s(99.53%)p0.00(0.04%)d0.00(0.43%)	0.000015898	3.915820780 Hartree
98	RY*(10)C5 s(0.86%)p4.37(3.77%)d99.99(95.37%)	0.000008414	1.931422888 Hartree
99	RY*(1)C6 s(0.02%)p99.99(94.22%)d99.99(5.76%)	0.004990527	0.783870425 Hartree
100	RY*(2)C6 s(12.11%)p5.68(68.81%)d1.58(19.08%)	0.001251132	0.919615866 Hartree
101	RY*(3)C6 s(1.34%)p49.76(66.78%)d23.75(31.88%)	0.000881961	0.941072306 Hartree
102	RY*(4)C6 s(67.75%)p0.16(11.01%)d0.31(21.24%)	0.000420890	1.317200181 Hartree
103	RY*(5)C6 s(11.14%)p1.35(15.08%)d6.62(73.78%)	0.000129641	1.704926483 Hartree
104	RY*(6)C6 s(3.00%)p8.28(24.84%)d24.04(72.16%)	0.000103160	1.532612154 Hartree
105	RY*(7)C6 s(21.62%)p0.31(6.63%)d3.32(71.75%)	0.000029923	2.260801478 Hartree
106	RY*(8)C6 s(77.75%)p0.05(4.02%)d0.23(18.23%)	0.000008616	3.387727609 Hartree
107	RY*(9)C6 s(0.91%)p5.74(5.21%)d99.99(93.88%)	0.000011531	1.791640547 Hartree
108	RY*(10)C6 s(4.35%)p0.83(3.62%)d21.14(92.02%)	0.000007520	1.909301691 Hartree
109	RY*(1)H7 s(100.00%)	0.000972861	0.473907550 Hartree
110	RY*(1)H8 s(100.00%)	0.001218307	0.497215884 Hartree
111	RY*(1)C9 s(0.00%)p1.00(94.35%)d0.06(5.65%)	0.004043690	0.605764197 Hartree
112	RY*(2)C9 s(21.82%)p3.41(74.45%)d0.17(3.73%)	0.000610934	0.544673833 Hartree
113	RY*(3)C9 s(1.40%)p54.04(75.76%)d16.29(22.84%)	0.000175315	0.825392792 Hartree
114	RY*(4)C9 s(40.04%)p0.22(8.74%)d1.28(51.22%)	0.000049179	1.733718875 Hartree
115	RY*(5)C9 s(0.00%)p1.00(4.59%)d20.80(95.41%)	0.000024499	1.912604799 Hartree
116	RY*(6)C9 s(1.19%)p2.82(3.36%)d80.32(95.45%)	0.000002811	1.766213559 Hartree
117	RY*(7)C9 s(0.00%)p1.00(1.12%)d88.34(98.88%)	0.000007474	1.698810198 Hartree
118	RY*(8)C9 s(91.18%)p0.03(3.19%)d0.06(5.62%)	0.000005808	3.754566388 Hartree
119	RY*(9)C9 s(0.33%)p58.19(19.40%)d99.99(80.27%)	0.000008956	1.614308341 Hartree
120	RY*(10)C9 s(44.03%)p0.35(15.27%)d0.92(40.70%)	0.000007331	1.291314041 Hartree
121	RY*(1)H10 s(100.00%)	0.000614249	0.476928679 Hartree
122	RY*(1)H11 s(100.00%)	0.000510700	0.478621931 Hartree
123	RY*(1)H12 s(100.00%)	0.000614249	0.476928679 Hartree
124	RY*(1)H13 s(100.00%)	0.001218307	0.497215884 Hartree
125	RY*(1)H14 s(100.00%)	0.000972861	0.473907550 Hartree
126	RY*(1)H15 s(100.00%)	0.001373867	0.505810862 Hartree
127	RY*(1)H16 s(100.00%)	0.000882744	0.494980459 Hartree
128	RY*(1)H17 s(100.00%)	0.001418566	0.516930520 Hartree
129	RY*(1)H18 s(100.00%)	0.000874619	0.508470234 Hartree
130	RY*(1)H19 s(100.00%)	0.001373867	0.505810862 Hartree
131	RY*(1)H20 s(100.00%)	0.000882744	0.494980459 Hartree

Natural Bond Orbitals

Display Range		- / 131
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.984803396	-0.745696141 Hartree
2	BD(1)C1-C6	3, 4	1.967207472	-0.766585894 Hartree
3	BD(1)C1-H19	5, 6	1.978298184	-0.647421174 Hartree
4	BD(1)C1-H20	7, 8	1.979108189	-0.646949507 Hartree
5	BD(1)C2-C3	9, 10	1.984803396	-0.745696141 Hartree
6	BD(1)C2-H17	11, 12	1.981267973	-0.638074040 Hartree
7	BD(1)C2-H18	13, 14	1.973524100	-0.633405658 Hartree
8	BD(1)C3-C4	15, 16	1.967207472	-0.766585894 Hartree
9	BD(1)C3-H15	17, 18	1.978298184	-0.647421174 Hartree
10	BD(1)C3-H16	19, 20	1.979108189	-0.646949507 Hartree
11	BD(1)C4-C5	21, 22	1.983247450	-0.877626475 Hartree
12	BD(1)C4-H13	23, 24	1.880737301	-0.676255000 Hartree
13	BD(1)C4-H14	25, 26	1.966654780	-0.690789205 Hartree
14	BD(1)C5-C6	27, 28	1.983247450	-0.877626475 Hartree
15	BD(1)C5-C9	29, 30	1.987277433	-0.884182716 Hartree
16	BD(1)C6-H7	31, 32	1.966654780	-0.690789205 Hartree
17	BD(1)C6-H8	33, 34	1.880737301	-0.676255000 Hartree
18	BD(1)C9-H10	35, 36	1.972892859	-0.700882868 Hartree
19	BD(1)C9-H11	37, 38	1.898386304	-0.689449411 Hartree
20	BD(1)C9-H12	39, 40	1.972892860	-0.700882868 Hartree
21	CR(1)C1	41	1.999324909	-10.219335515 Hartree
22	CR(1)C2	42	1.999323102	-10.203096093 Hartree
23	CR(1)C3	43	1.999324909	-10.219335515 Hartree
24	CR(1)C4	44	1.999103765	-10.249892584 Hartree
25	CR(1)C5	45	1.999148138	-10.347235631 Hartree
26	CR(1)C6	46	1.999103765	-10.249892584 Hartree
27	CR(1)C9	47	1.999207372	-10.252678615 Hartree
28	LP*(1)C5	48	0.427514652	-0.327264381 Hartree
29	RY*(1)C1	49	0.003899634	0.911863310 Hartree
30	RY*(2)C1	50	0.001899453	0.639469724 Hartree
31	RY*(3)C1	51	0.001109982	0.735056243 Hartree
32	RY*(4)C1	52	0.000350046	1.378306966 Hartree
33	RY*(5)C1	53	0.000229675	1.711881326 Hartree
34	RY*(6)C1	54	0.000096755	1.989850179 Hartree
35	RY*(7)C1	55	0.000006291	1.886859545 Hartree
36	RY*(8)C1	56	0.000009384	1.686470526 Hartree
37	RY*(9)C1	57	0.000006798	3.943613652 Hartree
38	RY*(10)C1	58	0.000013278	1.854218467 Hartree
39	RY*(1)C2	59	0.003711765	0.935405405 Hartree
40	RY*(2)C2	60	0.001568583	0.844319985 Hartree
41	RY*(3)C2	61	0.001169391	0.576065882 Hartree
42	RY*(4)C2	62	0.000308882	1.491040176 Hartree
43	RY*(5)C2	63	0.000217077	1.705179110 Hartree
44	RY*(6)C2	64	0.000080470	2.034666152 Hartree
45	RY*(7)C2	65	0.000045970	2.084811670 Hartree
46	RY*(8)C2	66	0.000009835	1.799380322 Hartree
47	RY*(9)C2	67	0.000011111	1.864459678 Hartree
48	RY*(10)C2	68	0.000002367	3.521256274 Hartree
49	RY*(1)C3	69	0.003899634	0.911863310 Hartree
50	RY*(2)C3	70	0.001899453	0.639469724 Hartree
51	RY*(3)C3	71	0.001109982	0.735056243 Hartree
52	RY*(4)C3	72	0.000350046	1.378306966 Hartree
53	RY*(5)C3	73	0.000229675	1.711881326 Hartree
54	RY*(6)C3	74	0.000096755	1.989850179 Hartree
55	RY*(7)C3	75	0.000006291	1.886859545 Hartree
56	RY*(8)C3	76	0.000009384	1.686470526 Hartree
57	RY*(9)C3	77	0.000006798	3.943613652 Hartree
58	RY*(10)C3	78	0.000013278	1.854218467 Hartree
59	RY*(1)C4	79	0.004990527	0.783870425 Hartree
60	RY*(2)C4	80	0.001251132	0.919615866 Hartree
61	RY*(3)C4	81	0.000881961	0.941072306 Hartree
62	RY*(4)C4	82	0.000420890	1.317200181 Hartree
63	RY*(5)C4	83	0.000129641	1.704926483 Hartree
64	RY*(6)C4	84	0.000103160	1.532612154 Hartree
65	RY*(7)C4	85	0.000029923	2.260801477 Hartree
66	RY*(8)C4	86	0.000008616	3.387727609 Hartree
67	RY*(9)C4	87	0.000011531	1.791640547 Hartree
68	RY*(10)C4	88	0.000007520	1.909301691 Hartree
69	RY*(1)C5	89	0.003217204	0.914291022 Hartree
70	RY*(2)C5	90	0.002845188	0.757419517 Hartree
71	RY*(3)C5	91	0.000898999	1.243326483 Hartree
72	RY*(4)C5	92	0.000773577	1.684995217 Hartree
73	RY*(5)C5	93	0.000664476	1.219456120 Hartree
74	RY*(6)C5	94	0.000483169	2.022924976 Hartree
75	RY*(7)C5	95	0.000391915	1.858539564 Hartree
76	RY*(8)C5	96	0.000132964	0.675289481 Hartree
77	RY*(9)C5	97	0.000015898	3.915820780 Hartree
78	RY*(10)C5	98	0.000008414	1.931422888 Hartree
79	RY*(1)C6	99	0.004990527	0.783870425 Hartree
80	RY*(2)C6	100	0.001251132	0.919615866 Hartree
81	RY*(3)C6	101	0.000881961	0.941072306 Hartree
82	RY*(4)C6	102	0.000420890	1.317200181 Hartree
83	RY*(5)C6	103	0.000129641	1.704926483 Hartree
84	RY*(6)C6	104	0.000103160	1.532612154 Hartree
85	RY*(7)C6	105	0.000029923	2.260801478 Hartree
86	RY*(8)C6	106	0.000008616	3.387727609 Hartree
87	RY*(9)C6	107	0.000011531	1.791640547 Hartree
88	RY*(10)C6	108	0.000007520	1.909301691 Hartree
89	RY*(1)H7	109	0.000972861	0.473907550 Hartree
90	RY*(1)H8	110	0.001218307	0.497215884 Hartree
91	RY*(1)C9	111	0.004043690	0.605764197 Hartree
92	RY*(2)C9	112	0.000610934	0.544673833 Hartree
93	RY*(3)C9	113	0.000175315	0.825392792 Hartree
94	RY*(4)C9	114	0.000049179	1.733718875 Hartree
95	RY*(5)C9	115	0.000024499	1.912604799 Hartree
96	RY*(6)C9	116	0.000002811	1.766213559 Hartree
97	RY*(7)C9	117	0.000007474	1.698810198 Hartree
98	RY*(8)C9	118	0.000005808	3.754566388 Hartree
99	RY*(9)C9	119	0.000008956	1.614308341 Hartree
100	RY*(10)C9	120	0.000007331	1.291314041 Hartree
101	RY*(1)H10	121	0.000614249	0.476928679 Hartree
102	RY*(1)H11	122	0.000510700	0.478621931 Hartree
103	RY*(1)H12	123	0.000614249	0.476928679 Hartree
104	RY*(1)H13	124	0.001218307	0.497215884 Hartree
105	RY*(1)H14	125	0.000972861	0.473907550 Hartree
106	RY*(1)H15	126	0.001373867	0.505810862 Hartree
107	RY*(1)H16	127	0.000882744	0.494980459 Hartree
108	RY*(1)H17	128	0.001418566	0.516930520 Hartree
109	RY*(1)H18	129	0.000874619	0.508470234 Hartree
110	RY*(1)H19	130	0.001373867	0.505810862 Hartree
111	RY*(1)H20	131	0.000882744	0.494980459 Hartree
112	BD*(1)C1-C2		0.012284080	0.231406885 Hartree
113	BD*(1)C1-C6		0.016174371	0.193983377 Hartree
114	BD*(1)C1-H19		0.012301940	0.304090815 Hartree
115	BD*(1)C1-H20		0.008371139	0.322888662 Hartree
116	BD*(1)C2-C3		0.012284080	0.231406885 Hartree
117	BD*(1)C2-H17		0.013489506	0.306173387 Hartree
118	BD*(1)C2-H18		0.009146925	0.331163311 Hartree
119	BD*(1)C3-C4		0.016174371	0.193983377 Hartree
120	BD*(1)C3-H15		0.012301940	0.304090815 Hartree
121	BD*(1)C3-H16		0.008371139	0.322888662 Hartree
122	BD*(1)C4-C5		0.024605494	0.240110760 Hartree
123	BD*(1)C4-H13		0.011961348	0.217150505 Hartree
124	BD*(1)C4-H14		0.011303005	0.275849080 Hartree
125	BD*(1)C5-C6		0.024605494	0.240110760 Hartree
126	BD*(1)C5-C9		0.013592188	0.237213364 Hartree
127	BD*(1)C6-H7		0.011303005	0.275849080 Hartree
128	BD*(1)C6-H8		0.011961348	0.217150505 Hartree
129	BD*(1)C9-H10		0.006070245	0.269193711 Hartree
130	BD*(1)C9-H11		0.003888852	0.220477641 Hartree
131	BD*(1)C9-H12		0.006070245	0.269193711 Hartree

Quote

E PUR SI MUOVE -- GALILEO GALILEI

WebMO Job Summary

467902: C7H13(+1) 3°, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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