WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₅H₉ClO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-731.368902598 Hartree
Dipole Moment	3.4767 Debye
Server	batch (156188)
CPU time	66.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.5275016	0.15102119747
b	1.4540036	0.04850033952
c	1.1712617	0.03906908492

Partial Charges

Atom	Symbol	Charge
1	C	-0.259028
2	C	0.018084
3	O	-0.441835
4	C	-0.040678
5	C	-0.273316
6	C	-0.283343
7	H	0.150892
8	H	0.137438
9	H	0.151594
10	H	0.140737
11	H	0.127295
12	H	0.159643
13	H	0.161943
14	Cl	-0.068640
15	H	0.164692
16	H	0.154523

Molecular Orbitals

Display Range		- / 127
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.52729 Hartree
2	-	2	-19.16275 Hartree
3	-	2	-10.29497 Hartree
4	-	2	-10.24322 Hartree
5	-	2	-10.19935 Hartree
6	-	2	-10.19688 Hartree
7	-	2	-10.19505 Hartree
8	-	2	-9.44428 Hartree
9	-	2	-7.20807 Hartree
10	-	2	-7.19850 Hartree
11	-	2	-7.19829 Hartree
12	-	2	-1.05500 Hartree
13	-	2	-0.84370 Hartree
14	-	2	-0.80962 Hartree
15	-	2	-0.74939 Hartree
16	-	2	-0.65582 Hartree
17	-	2	-0.63417 Hartree
18	-	2	-0.57989 Hartree
19	-	2	-0.49955 Hartree
20	-	2	-0.49770 Hartree
21	-	2	-0.46161 Hartree
22	-	2	-0.45780 Hartree
23	-	2	-0.43352 Hartree
24	-	2	-0.40367 Hartree
25	-	2	-0.39284 Hartree
26	-	2	-0.37355 Hartree
27	-	2	-0.35026 Hartree
28	-	2	-0.34080 Hartree
29	-	2	-0.31968 Hartree
30	-	2	-0.30006 Hartree
31	-	2	-0.29599 Hartree
32	-	2	-0.26320 Hartree
33	-	0	0.02706 Hartree
34	-	0	0.08579 Hartree
35	-	0	0.10269 Hartree
36	-	0	0.12280 Hartree
37	-	0	0.12482 Hartree
38	-	0	0.14307 Hartree
39	-	0	0.15336 Hartree
40	-	0	0.16189 Hartree
41	-	0	0.16641 Hartree
42	-	0	0.16951 Hartree
43	-	0	0.18053 Hartree
44	-	0	0.21711 Hartree
45	-	0	0.23030 Hartree
46	-	0	0.24377 Hartree
47	-	0	0.24749 Hartree
48	-	0	0.26223 Hartree
49	-	0	0.39975 Hartree
50	-	0	0.44347 Hartree
51	-	0	0.47123 Hartree
52	-	0	0.47573 Hartree
53	-	0	0.50210 Hartree
54	-	0	0.51708 Hartree
55	-	0	0.53123 Hartree
56	-	0	0.55315 Hartree
57	-	0	0.55689 Hartree
58	-	0	0.56951 Hartree
59	-	0	0.59604 Hartree
60	-	0	0.62799 Hartree
61	-	0	0.63092 Hartree
62	-	0	0.65866 Hartree
63	-	0	0.70024 Hartree
64	-	0	0.73486 Hartree
65	-	0	0.79285 Hartree
66	-	0	0.80429 Hartree
67	-	0	0.82687 Hartree
68	-	0	0.83576 Hartree
69	-	0	0.85847 Hartree
70	-	0	0.85977 Hartree
71	-	0	0.87189 Hartree
72	-	0	0.87704 Hartree
73	-	0	0.90319 Hartree
74	-	0	0.91134 Hartree
75	-	0	0.93052 Hartree
76	-	0	0.94102 Hartree
77	-	0	0.94213 Hartree
78	-	0	0.94833 Hartree
79	-	0	0.98458 Hartree
80	-	0	1.02536 Hartree
81	-	0	1.06863 Hartree
82	-	0	1.13343 Hartree
83	-	0	1.14230 Hartree
84	-	0	1.19836 Hartree
85	-	0	1.30331 Hartree
86	-	0	1.31511 Hartree
87	-	0	1.38673 Hartree
88	-	0	1.39587 Hartree
89	-	0	1.42963 Hartree
90	-	0	1.50974 Hartree
91	-	0	1.60873 Hartree
92	-	0	1.63343 Hartree
93	-	0	1.70796 Hartree
94	-	0	1.72254 Hartree
95	-	0	1.75013 Hartree
96	-	0	1.80145 Hartree
97	-	0	1.89671 Hartree
98	-	0	1.90715 Hartree
99	-	0	1.91736 Hartree
100	-	0	1.94904 Hartree
101	-	0	1.99840 Hartree
102	-	0	2.00242 Hartree
103	-	0	2.01310 Hartree
104	-	0	2.09026 Hartree
105	-	0	2.10330 Hartree
106	-	0	2.13541 Hartree
107	-	0	2.21290 Hartree
108	-	0	2.27181 Hartree
109	-	0	2.34390 Hartree
110	-	0	2.35852 Hartree
111	-	0	2.39222 Hartree
112	-	0	2.40675 Hartree
113	-	0	2.42161 Hartree
114	-	0	2.49692 Hartree
115	-	0	2.61243 Hartree
116	-	0	2.66012 Hartree
117	-	0	2.67930 Hartree
118	-	0	2.74345 Hartree
119	-	0	2.77619 Hartree
120	-	0	2.93078 Hartree
121	-	0	3.94139 Hartree
122	-	0	4.14926 Hartree
123	-	0	4.17480 Hartree
124	-	0	4.29372 Hartree
125	-	0	4.39032 Hartree
126	-	0	4.51375 Hartree
127	-	0	4.54527 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.50758
2	C	0.10994
3	O	-0.58313
4	C	-0.11382
5	C	-0.49645
6	C	-0.46873
7	H	0.25115
8	H	0.23033
9	H	0.23984
10	H	0.24595
11	H	0.19924
12	H	0.23997
13	H	0.22233
14	Cl	-0.07386
15	H	0.25024
16	H	0.25460

Natural Atomic Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994240	-10.196845709 Hartree
2	C1 Val(2s)	1.054706150	-0.181937816 Hartree
3	C1 Ryd(3s)	0.001041386	1.465164258 Hartree
4	C1 Ryd(4s)	0.000041055	4.258299003 Hartree
5	C1 Val(2p)	1.065808363	-0.067455306 Hartree
6	C1 Ryd(3p)	0.003171105	0.645383213 Hartree
7	C1 Val(2p)	1.138464670	-0.084637627 Hartree
8	C1 Ryd(3p)	0.003039765	0.700267475 Hartree
9	C1 Val(2p)	1.234298693	-0.094639219 Hartree
10	C1 Ryd(3p)	0.002777302	0.788016158 Hartree
11	C1 Ryd(3d)	0.000881870	2.084093587 Hartree
12	C1 Ryd(3d)	0.000522900	1.955240076 Hartree
13	C1 Ryd(3d)	0.000699429	2.010562111 Hartree
14	C1 Ryd(3d)	0.000748293	2.159746455 Hartree
15	C1 Ryd(3d)	0.001383803	2.175306910 Hartree
16	C2 Cor(1s)	1.999994048	-10.294931760 Hartree
17	C2 Val(2s)	1.017202043	-0.236837998 Hartree
18	C2 Ryd(3s)	0.002283053	1.317578713 Hartree
19	C2 Ryd(4s)	0.000076852	4.282996852 Hartree
20	C2 Val(2p)	0.851702590	-0.135418777 Hartree
21	C2 Ryd(3p)	0.004780750	0.814470080 Hartree
22	C2 Val(2p)	0.855576353	-0.067559417 Hartree
23	C2 Ryd(3p)	0.008190813	0.623609744 Hartree
24	C2 Val(2p)	1.136499330	-0.114771820 Hartree
25	C2 Ryd(3p)	0.004128585	0.765647186 Hartree
26	C2 Ryd(3d)	0.001652367	2.108714986 Hartree
27	C2 Ryd(3d)	0.001333166	1.936824298 Hartree
28	C2 Ryd(3d)	0.001328545	2.062460975 Hartree
29	C2 Ryd(3d)	0.002660834	2.076896039 Hartree
30	C2 Ryd(3d)	0.002655185	2.143565485 Hartree
31	O3 Cor(1s)	1.999998008	-19.162710497 Hartree
32	O3 Val(2s)	1.624373085	-0.701912484 Hartree
33	O3 Ryd(3s)	0.001759853	1.747088212 Hartree
34	O3 Ryd(4s)	0.000066565	3.792152805 Hartree
35	O3 Val(2p)	1.461640184	-0.273459277 Hartree
36	O3 Ryd(3p)	0.001558951	1.323155266 Hartree
37	O3 Val(2p)	1.648897688	-0.293252573 Hartree
38	O3 Ryd(3p)	0.001967377	1.224052602 Hartree
39	O3 Val(2p)	1.831256386	-0.297419909 Hartree
40	O3 Ryd(3p)	0.002733305	1.155276336 Hartree
41	O3 Ryd(3d)	0.001515925	2.130384585 Hartree
42	O3 Ryd(3d)	0.001375553	2.072236451 Hartree
43	O3 Ryd(3d)	0.002177210	2.086926314 Hartree
44	O3 Ryd(3d)	0.002022166	2.313567243 Hartree
45	O3 Ryd(3d)	0.001791472	2.022381178 Hartree
46	C4 Cor(1s)	1.999993955	-10.243175725 Hartree
47	C4 Val(2s)	1.033048682	-0.190977117 Hartree
48	C4 Ryd(3s)	0.001472110	1.331771016 Hartree
49	C4 Ryd(4s)	0.000058832	4.306489562 Hartree
50	C4 Val(2p)	0.736792466	-0.042456798 Hartree
51	C4 Ryd(3p)	0.004240812	0.619355393 Hartree
52	C4 Val(2p)	1.148137389	-0.083434157 Hartree
53	C4 Ryd(3p)	0.003512121	0.727082324 Hartree
54	C4 Val(2p)	1.176919286	-0.093415869 Hartree
55	C4 Ryd(3p)	0.002856270	0.744073044 Hartree
56	C4 Ryd(3d)	0.001304723	2.130466620 Hartree
57	C4 Ryd(3d)	0.001164940	1.995365662 Hartree
58	C4 Ryd(3d)	0.000705356	2.027093570 Hartree
59	C4 Ryd(3d)	0.001712120	2.171712961 Hartree
60	C4 Ryd(3d)	0.001902584	2.176415575 Hartree
61	C5 Cor(1s)	1.999994236	-10.195010590 Hartree
62	C5 Val(2s)	1.052712344	-0.179829584 Hartree
63	C5 Ryd(3s)	0.000654945	1.454643334 Hartree
64	C5 Ryd(4s)	0.000039519	4.268453558 Hartree
65	C5 Val(2p)	1.179367342	-0.083842456 Hartree
66	C5 Ryd(3p)	0.003111133	0.750935578 Hartree
67	C5 Val(2p)	1.039289747	-0.059749638 Hartree
68	C5 Ryd(3p)	0.001432480	0.612089966 Hartree
69	C5 Val(2p)	1.213699320	-0.088042497 Hartree
70	C5 Ryd(3p)	0.002065126	0.740855241 Hartree
71	C5 Ryd(3d)	0.000660946	2.129913259 Hartree
72	C5 Ryd(3d)	0.000504845	1.975259420 Hartree
73	C5 Ryd(3d)	0.000444896	1.981623717 Hartree
74	C5 Ryd(3d)	0.000940132	2.119378358 Hartree
75	C5 Ryd(3d)	0.001530952	2.193123418 Hartree
76	C6 Cor(1s)	1.999994123	-10.199299193 Hartree
77	C6 Val(2s)	1.044642658	-0.177817530 Hartree
78	C6 Ryd(3s)	0.000554721	1.461516909 Hartree
79	C6 Ryd(4s)	0.000038592	4.263569882 Hartree
80	C6 Val(2p)	1.059354841	-0.063881053 Hartree
81	C6 Ryd(3p)	0.001748993	0.647534406 Hartree
82	C6 Val(2p)	1.136278821	-0.075757578 Hartree
83	C6 Ryd(3p)	0.002945423	0.711388852 Hartree
84	C6 Val(2p)	1.216372698	-0.090223773 Hartree
85	C6 Ryd(3p)	0.002727527	0.767052768 Hartree
86	C6 Ryd(3d)	0.000832915	2.082778183 Hartree
87	C6 Ryd(3d)	0.000398142	1.951727966 Hartree
88	C6 Ryd(3d)	0.000574821	2.009727310 Hartree
89	C6 Ryd(3d)	0.000774230	2.175923200 Hartree
90	C6 Ryd(3d)	0.001487070	2.179069619 Hartree
91	H7 Val(1s)	0.747852031	0.103326976 Hartree
92	H7 Ryd(2s)	0.000997730	0.639756227 Hartree
93	H8 Val(1s)	0.767774140	0.085502192 Hartree
94	H8 Ryd(2s)	0.001900238	0.663046787 Hartree
95	H9 Val(1s)	0.758033964	0.096136824 Hartree
96	H9 Ryd(2s)	0.002122813	0.662596126 Hartree
97	H10 Val(1s)	0.752755301	0.093074290 Hartree
98	H10 Ryd(2s)	0.001291701	0.644505938 Hartree
99	H11 Val(1s)	0.798197073	0.066272675 Hartree
100	H11 Ryd(2s)	0.002562002	0.663034174 Hartree
101	H12 Val(1s)	0.759121914	0.101535053 Hartree
102	H12 Ryd(2s)	0.000912056	0.608167173 Hartree
103	H13 Val(1s)	0.773924786	0.081776286 Hartree
104	H13 Ryd(2s)	0.003749583	0.625063848 Hartree
105	Cl14 Cor(1s)	1.999999993	-101.458609527 Hartree
106	Cl14 Cor(2s)	1.999995706	-9.512677595 Hartree
107	Cl14 Val(3s)	1.862879923	-0.709591243 Hartree
108	Cl14 Ryd(4s)	0.002912870	0.581315852 Hartree
109	Cl14 Ryd(5s)	0.000001965	4.263952676 Hartree
110	Cl14 Cor(2p)	1.999988367	-7.207407970 Hartree
111	Cl14 Val(3p)	1.302698655	-0.253299027 Hartree
112	Cl14 Ryd(4p)	0.003293215	0.487592282 Hartree
113	Cl14 Cor(2p)	1.999997309	-7.198389960 Hartree
114	Cl14 Val(3p)	1.962494588	-0.296013879 Hartree
115	Cl14 Ryd(4p)	0.001242782	0.517167348 Hartree
116	Cl14 Cor(2p)	1.999997742	-7.198931049 Hartree
117	Cl14 Val(3p)	1.928960567	-0.294564715 Hartree
118	Cl14 Ryd(4p)	0.001567789	0.502436446 Hartree
119	Cl14 Ryd(3d)	0.001049676	0.982451849 Hartree
120	Cl14 Ryd(3d)	0.001770316	1.035510167 Hartree
121	Cl14 Ryd(3d)	0.000112535	0.911686528 Hartree
122	Cl14 Ryd(3d)	0.003668341	1.124715813 Hartree
123	Cl14 Ryd(3d)	0.001231002	0.965444631 Hartree
124	H15 Val(1s)	0.747185142	0.100594793 Hartree
125	H15 Ryd(2s)	0.002579737	0.667922249 Hartree
126	H16 Val(1s)	0.743949328	0.100999777 Hartree
127	H16 Ryd(2s)	0.001454669	0.646655773 Hartree

Natural Hybrid Orbitals

Display Range		- / 127
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994240	-10.196845709 Hartree
2	CR(1)C2 s(100.00%)	1.999994048	-10.294931760 Hartree
3	CR(1)O3 s(100.00%)	1.999998008	-19.162710497 Hartree
4	CR(1)C4 s(100.00%)	1.999993955	-10.243175725 Hartree
5	CR(1)C5 s(100.00%)	1.999994236	-10.195010590 Hartree
6	CR(1)C6 s(100.00%)	1.999994123	-10.199299193 Hartree
7	CR(1)Cl14 s(100.00%)	1.999999993	-101.458609527 Hartree
8	CR(2)Cl14 s(100.00%)	1.999995706	-9.512677595 Hartree
9	CR(3)Cl14 s(0.00%)p1.00(100.00%)	1.999988367	-7.207407970 Hartree
10	CR(4)Cl14 s(0.00%)p1.00(100.00%)	1.999997309	-7.198389960 Hartree
11	CR(5)Cl14 s(0.00%)p1.00(100.00%)	1.999997742	-7.198931049 Hartree
12	LP(1)O3 s(45.17%)p1.21(54.74%)d0.00(0.08%)	1.957609475	-0.493658943 Hartree
13	LP(2)O3 s(0.02%)p99.99(99.87%)d5.27(0.11%)	1.920994465	-0.295382719 Hartree
14	LP(1)Cl14 s(84.47%)p0.18(15.52%)d0.00(0.01%)	1.995759936	-0.676295576 Hartree
15	LP(2)Cl14 s(0.13%)p99.99(99.85%)d0.12(0.02%)	1.978498938	-0.298502501 Hartree
16	LP(3)Cl14 s(0.02%)p99.99(99.95%)d0.97(0.02%)	1.959277685	-0.296097758 Hartree
17	BD(1)C1(C2) 1s(25.98%)p2.85(73.96%)d0.00(0.07%)	1.002945077	-0.086334371 Hartree
18	BD(1)C2(C1) 2s(32.56%)p2.07(67.38%)d0.00(0.06%)	1.023664191	-0.112097210 Hartree
19	BD(1)C1(C6) 1s(26.99%)p2.70(72.96%)d0.00(0.05%)	1.002744085	-0.075966363 Hartree
20	BD(1)C6(C1) 6s(26.53%)p2.77(73.42%)d0.00(0.05%)	0.989309314	-0.074742608 Hartree
21	BD(1)C1(H15) 1s(23.11%)p3.32(76.80%)d0.00(0.09%)	1.247569120	-0.124583367 Hartree
22	BD(1)H15(C1) 15s(100.00%)	0.747172422	0.103031371 Hartree
23	BD(1)C1(H16) 1s(23.89%)p3.18(76.02%)d0.00(0.08%)	1.245573418	-0.123711913 Hartree
24	BD(1)H16(C1) 16s(100.00%)	0.743946324	0.102182503 Hartree
25	BD(1)C2(O3) 2s(22.04%)p3.53(77.75%)d0.01(0.21%)	0.691548967	-0.051722149 Hartree
26	BD(1)O3(C2) 3s(28.46%)p2.51(71.37%)d0.01(0.17%)	1.345608709	-0.394367478 Hartree
27	BD(1)C2(H13) 2s(27.63%)p2.62(72.27%)d0.00(0.10%)	1.254104878	-0.165230882 Hartree
28	BD(1)H13(C2) 13s(100.00%)	0.773827514	0.088289227 Hartree
29	BD(1)C2(Cl14) 2s(17.80%)p4.61(81.98%)d0.01(0.23%)	0.899202005	-0.197971326 Hartree
30	BD(1)Cl14(C2) 14s(15.56%)p5.40(83.97%)d0.03(0.46%)	1.136091892	-0.266743967 Hartree
31	BD(1)O3(C4) 3s(26.31%)p2.79(73.52%)d0.01(0.16%)	1.351386796	-0.379660797 Hartree
32	BD(1)C4(O3) 4s(19.41%)p4.14(80.37%)d0.01(0.22%)	0.651378879	-0.035697841 Hartree
33	BD(1)C4(C5) 4s(29.85%)p2.35(70.09%)d0.00(0.06%)	0.996523177	-0.081313569 Hartree
34	BD(1)C5(C4) 5s(26.21%)p2.81(73.73%)d0.00(0.06%)	1.017648186	-0.080376548 Hartree
35	BD(1)C4(H11) 4s(25.19%)p2.97(74.71%)d0.00(0.10%)	1.218929426	-0.136959788 Hartree
36	BD(1)H11(C4) 11s(100.00%)	0.798160973	0.070097152 Hartree
37	BD(1)C4(H12) 4s(25.53%)p2.91(74.38%)d0.00(0.10%)	1.237232352	-0.128813854 Hartree
38	BD(1)H12(C4) 12s(100.00%)	0.759118431	0.102785071 Hartree
39	BD(1)C5(C6) 5s(27.05%)p2.70(72.90%)d0.00(0.05%)	0.999424720	-0.072273886 Hartree
40	BD(1)C6(C5) 6s(26.95%)p2.71(73.00%)d0.00(0.05%)	0.999060053	-0.074176614 Hartree
41	BD(1)C5(H9) 5s(23.10%)p3.33(76.81%)d0.00(0.09%)	1.237717457	-0.120839777 Hartree
42	BD(1)H9(C5) 9s(100.00%)	0.758024772	0.098187763 Hartree
43	BD(1)C5(H10) 5s(23.62%)p3.23(76.30%)d0.00(0.08%)	1.235374464	-0.121140937 Hartree
44	BD(1)H10(C5) 10s(100.00%)	0.752752866	0.094127773 Hartree
45	BD(1)C6(H7) 6s(23.78%)p3.20(76.13%)d0.00(0.08%)	1.243751272	-0.120397265 Hartree
46	BD(1)H7(C6) 7s(100.00%)	0.747850287	0.104228607 Hartree
47	BD(1)C6(H8) 6s(22.68%)p3.41(77.23%)d0.00(0.09%)	1.230132604	-0.122636085 Hartree
48	BD(1)H8(C6) 8s(100.00%)	0.767765777	0.087427031 Hartree
49	RY(1)C1 s(2.71%)p33.97(92.08%)d1.92(5.21%)	0.003897426	1.045640462 Hartree
50	RY(2)C1 s(3.61%)p26.17(94.50%)d0.52(1.89%)	0.002696001	0.694421869 Hartree
51	RY(3)C1 s(1.26%)p58.95(74.00%)d19.71(24.75%)	0.000914995	1.018868797 Hartree
52	RY(4)C1 s(81.36%)p0.07(5.46%)d0.16(13.18%)	0.000731807	1.591688964 Hartree
53	RY(5)C1 s(11.54%)p0.65(7.45%)d7.02(81.01%)	0.000180100	2.124127187 Hartree
54	RY(6)C1 s(1.00%)p0.55(0.55%)d98.94(98.46%)	0.000152250	2.013761726 Hartree
55	RY(7)C1 s(0.88%)p7.53(6.62%)d99.99(92.50%)	0.000113020	1.991218282 Hartree
56	RY(8)C1 s(4.85%)p3.55(17.24%)d16.05(77.91%)	0.000050719	1.936599086 Hartree
57	RY(9)C1 s(5.94%)p0.25(1.47%)d15.60(92.59%)	0.000012105	1.964099511 Hartree
58	RY(10)C1 s(86.89%)p0.01(0.88%)d0.14(12.22%)	0.000004660	3.843579407 Hartree
59	RY(1)C2 s(2.58%)p33.81(87.23%)d3.95(10.19%)	0.008577414	0.779521082 Hartree
60	RY(2)C2 s(0.25%)p99.99(85.24%)d58.42(14.51%)	0.004338094	1.079596950 Hartree
61	RY(3)C2 s(1.03%)p79.90(82.24%)d16.25(16.73%)	0.003577630	0.873387318 Hartree
62	RY(4)C2 s(27.96%)p0.08(2.28%)d2.49(69.76%)	0.002137087	1.844041073 Hartree
63	RY(5)C2 s(19.51%)p0.29(5.58%)d3.84(74.91%)	0.001294103	1.853471668 Hartree
64	RY(6)C2 s(19.02%)p0.20(3.89%)d4.05(77.09%)	0.000761328	1.836007357 Hartree
65	RY(7)C2 s(0.53%)p26.51(13.92%)d99.99(85.55%)	0.000551529	1.939558033 Hartree
66	RY(8)C2 s(32.08%)p0.18(5.92%)d1.93(62.00%)	0.000242215	1.879450949 Hartree
67	RY(9)C2 s(18.37%)p0.56(10.23%)d3.89(71.40%)	0.000066306	2.335964825 Hartree
68	RY(10)C2 s(78.65%)p0.05(4.09%)d0.22(17.26%)	0.000004719	3.684198658 Hartree
69	RY(1)O3 s(6.71%)p13.54(90.81%)d0.37(2.48%)	0.003349569	1.139206169 Hartree
70	RY(2)O3 s(31.55%)p1.96(61.72%)d0.21(6.74%)	0.002544249	1.138313912 Hartree
71	RY(3)O3 s(50.26%)p0.84(42.31%)d0.15(7.44%)	0.000873989	1.790530786 Hartree
72	RY(4)O3 s(7.22%)p10.39(75.02%)d2.46(17.76%)	0.000566284	1.757773414 Hartree
73	RY(5)O3 s(2.94%)p1.26(3.70%)d31.79(93.36%)	0.000085790	2.093707528 Hartree
74	RY(6)O3 s(17.75%)p0.15(2.75%)d4.48(79.50%)	0.000049493	2.489051177 Hartree
75	RY(7)O3 s(4.58%)p0.48(2.18%)d20.36(93.24%)	0.000042199	2.113898078 Hartree
76	RY(8)O3 s(25.06%)p0.18(4.41%)d2.81(70.53%)	0.000015196	2.436160039 Hartree
77	RY(9)O3 s(1.55%)p10.37(16.10%)d53.01(82.35%)	0.000004296	2.045115949 Hartree
78	RY(10)O3 s(52.42%)p0.03(1.50%)d0.88(46.08%)	0.000005208	2.860489633 Hartree
79	RY(1)C4 s(0.47%)p99.99(93.22%)d13.55(6.31%)	0.003529440	0.918962382 Hartree
80	RY(2)C4 s(7.19%)p9.75(70.11%)d3.15(22.69%)	0.003085882	1.103099630 Hartree
81	RY(3)C4 s(20.68%)p0.22(4.56%)d3.61(74.75%)	0.001562880	1.836604832 Hartree
82	RY(4)C4 s(2.47%)p22.78(56.32%)d16.67(41.21%)	0.000808548	1.287332206 Hartree
83	RY(5)C4 s(24.00%)p0.39(9.28%)d2.78(66.72%)	0.000379791	1.740425038 Hartree
84	RY(6)C4 s(31.90%)p0.20(6.50%)d1.93(61.60%)	0.000227797	2.007555965 Hartree
85	RY(7)C4 s(3.04%)p9.54(28.99%)d22.36(67.97%)	0.000125410	1.733561013 Hartree
86	RY(8)C4 s(17.98%)p1.56(28.11%)d3.00(53.91%)	0.000028457	1.572005775 Hartree
87	RY(9)C4 s(76.85%)p0.01(0.70%)d0.29(22.44%)	0.000010665	3.748917769 Hartree
88	RY(10)C4 s(15.44%)p0.17(2.65%)d5.31(81.91%)	0.000004984	2.253862227 Hartree
89	RY(1)C5 s(3.53%)p25.41(89.75%)d1.90(6.72%)	0.003344615	1.064950512 Hartree
90	RY(2)C5 s(1.83%)p43.49(79.61%)d10.14(18.56%)	0.001270003	0.914570870 Hartree
91	RY(3)C5 s(0.37%)p99.99(86.57%)d35.55(13.06%)	0.000889880	0.821369878 Hartree
92	RY(4)C5 s(85.66%)p0.04(3.66%)d0.12(10.68%)	0.000360799	1.732845323 Hartree
93	RY(5)C5 s(5.73%)p0.91(5.23%)d15.54(89.04%)	0.000172258	1.930001908 Hartree
94	RY(6)C5 s(1.54%)p4.81(7.41%)d59.15(91.05%)	0.000134948	1.980070082 Hartree
95	RY(7)C5 s(0.30%)p22.88(6.97%)d99.99(92.73%)	0.000079941	2.100613021 Hartree
96	RY(8)C5 s(15.27%)p1.01(15.43%)d4.54(69.31%)	0.000026898	2.011073387 Hartree
97	RY(9)C5 s(1.77%)p1.94(3.44%)d53.55(94.79%)	0.000006724	1.898838483 Hartree
98	RY(10)C5 s(84.03%)p0.03(2.19%)d0.16(13.78%)	0.000002833	3.755109359 Hartree
99	RY(1)C6 s(2.43%)p36.82(89.56%)d3.29(8.01%)	0.003830657	1.080531447 Hartree
100	RY(2)C6 s(1.81%)p40.40(72.97%)d13.97(25.23%)	0.001291032	1.024739285 Hartree
101	RY(3)C6 s(0.17%)p99.99(88.89%)d62.92(10.94%)	0.000682824	0.803246899 Hartree
102	RY(4)C6 s(85.63%)p0.03(2.51%)d0.14(11.85%)	0.000331454	1.740135718 Hartree
103	RY(5)C6 s(0.00%)p1.00(1.97%)d49.77(98.03%)	0.000181585	1.870633644 Hartree
104	RY(6)C6 s(0.69%)p12.16(8.33%)d99.99(90.98%)	0.000083090	2.069646308 Hartree
105	RY(7)C6 s(18.46%)p1.04(19.22%)d3.38(62.32%)	0.000050214	2.162012235 Hartree
106	RY(8)C6 s(13.35%)p0.73(9.78%)d5.76(76.87%)	0.000021393	1.951355123 Hartree
107	RY(9)C6 s(54.75%)p0.02(1.22%)d0.80(44.03%)	0.000004497	3.041345965 Hartree
108	RY(10)C6 s(22.77%)p0.25(5.76%)d3.14(71.46%)	0.000001465	2.490915111 Hartree
109	RY(1)H7 s(100.00%)	0.000999474	0.638854595 Hartree
110	RY(1)H8 s(100.00%)	0.001908601	0.661121949 Hartree
111	RY(1)H9 s(100.00%)	0.002132005	0.660545188 Hartree
112	RY(1)H10 s(100.00%)	0.001294136	0.643452455 Hartree
113	RY(1)H11 s(100.00%)	0.002598103	0.659209697 Hartree
114	RY(1)H12 s(100.00%)	0.000915539	0.606917155 Hartree
115	RY(1)H13 s(100.00%)	0.003846855	0.618550907 Hartree
116	RY(1)Cl14 s(0.84%)p60.96(51.16%)d57.19(48.00%)	0.002048839	0.666278473 Hartree
117	RY(2)Cl14 s(0.52%)p99.99(58.18%)d79.34(41.30%)	0.001284915	0.631522225 Hartree
118	RY(3)Cl14 s(15.66%)p3.91(61.29%)d1.47(23.06%)	0.000701894	0.533849117 Hartree
119	RY(4)Cl14 s(6.85%)p4.47(30.65%)d9.12(62.50%)	0.000113146	0.847580226 Hartree
120	RY(5)Cl14 s(0.03%)p15.32(0.43%)d99.99(99.54%)	0.000051112	0.917685442 Hartree
121	RY(6)Cl14 s(2.36%)p7.87(18.58%)d33.50(79.06%)	0.000026427	1.132543448 Hartree
122	RY(7)Cl14 s(3.17%)p3.82(12.12%)d26.68(84.71%)	0.000021762	1.047772045 Hartree
123	RY(8)Cl14 s(67.24%)p0.31(20.87%)d0.18(11.90%)	0.000005895	0.635954088 Hartree
124	RY(9)Cl14 s(9.90%)p4.46(44.14%)d4.64(45.96%)	0.000001508	0.941683290 Hartree
125	RY(10)Cl14 s(93.24%)p0.04(3.29%)d0.04(3.46%)	0.000000277	4.001576180 Hartree
126	RY(1)H15 s(100.00%)	0.002592457	0.665485671 Hartree
127	RY(1)H16 s(100.00%)	0.001457673	0.645473047 Hartree

Natural Bond Orbitals

Display Range		- / 127
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1116	1.999994240	-10.196845709 Hartree
2	CR(1)C2	1117	1.999994048	-10.294931760 Hartree
3	CR(1)O3	1118	1.999998008	-19.162710497 Hartree
4	CR(1)C4	1119	1.999993955	-10.243175725 Hartree
5	CR(1)C5	1120	1.999994236	-10.195010590 Hartree
6	CR(1)C6	1121	1.999994123	-10.199299193 Hartree
7	CR(1)Cl14	1122	1.999999993	-101.458609527 Hartree
8	CR(2)Cl14	1123	1.999995706	-9.512677595 Hartree
9	CR(3)Cl14	1124	1.999988367	-7.207407970 Hartree
10	CR(4)Cl14	1125	1.999997309	-7.198389960 Hartree
11	CR(5)Cl14	1126	1.999997742	-7.198931049 Hartree
12	LP(1)O3	1127	1.957609475	-0.493658943 Hartree
13	LP(2)O3	1128	1.920994465	-0.295382719 Hartree
14	LP(1)Cl14	1129	1.995759936	-0.676295576 Hartree
15	LP(2)Cl14	1130	1.978498938	-0.298502501 Hartree
16	LP(3)Cl14	1131	1.959277685	-0.296097758 Hartree
17	BD(1)C1-C2	1132, 1133	1.989439581	-0.560951450 Hartree
18	BD(1)C1-C6	1134, 1135	1.975575156	-0.518647659 Hartree
19	BD(1)C1-H15	1136, 1137	1.980038555	-0.469724827 Hartree
20	BD(1)C1-H16	1138, 1139	1.978512247	-0.474443754 Hartree
21	BD(1)C2-O3	1140, 1141	1.990939704	-0.746696789 Hartree
22	BD(1)C2-H13	1142, 1143	1.987682349	-0.515915181 Hartree
23	BD(1)C2-Cl14	1144, 1145	1.985806461	-0.571287984 Hartree
24	BD(1)O3-C4	1146, 1147	1.979241147	-0.701409592 Hartree
25	BD(1)C4-C5	1148, 1149	1.990255717	-0.537378046 Hartree
26	BD(1)C4-H11	1150, 1151	1.988861352	-0.491332050 Hartree
27	BD(1)C4-H12	1152, 1153	1.983504009	-0.490755190 Hartree
28	BD(1)C5-C6	1154, 1155	1.984480421	-0.519631944 Hartree
29	BD(1)C5-H9	1156, 1157	1.981200590	-0.469096826 Hartree
30	BD(1)C5-H10	1158, 1159	1.977281394	-0.473890031 Hartree
31	BD(1)C6-H7	1160, 1161	1.981329503	-0.472328277 Hartree
32	BD(1)C6-H8	1162, 1163	1.982974622	-0.471725697 Hartree
33	BD*(1)C1-C2		0.037169687	0.362519869 Hartree
34	BD*(1)C1-C6		0.016478243	0.367938688 Hartree
35	BD*(1)C1-H15		0.014702987	0.448172832 Hartree
36	BD*(1)C1-H16		0.011007496	0.452914344 Hartree
37	BD*(1)C2-O3		0.046217972	0.300607162 Hartree
38	BD*(1)C2-H13		0.040250043	0.438973526 Hartree
39	BD*(1)C2-Cl14		0.049487435	0.106572692 Hartree
40	BD*(1)O3-C4		0.023524528	0.286050954 Hartree
41	BD*(1)C4-C5		0.023915646	0.375687929 Hartree
42	BD*(1)C4-H11		0.028229047	0.424469414 Hartree
43	BD*(1)C4-H12		0.012846774	0.464726407 Hartree
44	BD*(1)C5-C6		0.014004352	0.373181444 Hartree
45	BD*(1)C5-H9		0.014541639	0.446444811 Hartree
46	BD*(1)C5-H10		0.010845936	0.446876867 Hartree
47	BD*(1)C6-H7		0.010272056	0.456159618 Hartree
48	BD*(1)C6-H8		0.014923759	0.436516644 Hartree
49	RY(1)C1	1164	0.003897426	1.045640462 Hartree
50	RY(2)C1	1165	0.002696001	0.694421869 Hartree
51	RY(3)C1	1166	0.000914995	1.018868797 Hartree
52	RY(4)C1	1167	0.000731807	1.591688964 Hartree
53	RY(5)C1	1168	0.000180100	2.124127187 Hartree
54	RY(6)C1	1169	0.000152250	2.013761726 Hartree
55	RY(7)C1	1170	0.000113020	1.991218282 Hartree
56	RY(8)C1	1171	0.000050719	1.936599086 Hartree
57	RY(9)C1	1172	0.000012105	1.964099511 Hartree
58	RY(10)C1	1173	0.000004660	3.843579407 Hartree
59	RY(1)C2	1174	0.008577414	0.779521082 Hartree
60	RY(2)C2	1175	0.004338094	1.079596950 Hartree
61	RY(3)C2	1176	0.003577630	0.873387318 Hartree
62	RY(4)C2	1177	0.002137087	1.844041073 Hartree
63	RY(5)C2	1178	0.001294103	1.853471668 Hartree
64	RY(6)C2	1179	0.000761328	1.836007357 Hartree
65	RY(7)C2	1180	0.000551529	1.939558033 Hartree
66	RY(8)C2	1181	0.000242215	1.879450949 Hartree
67	RY(9)C2	1182	0.000066306	2.335964825 Hartree
68	RY(10)C2	1183	0.000004719	3.684198658 Hartree
69	RY(1)O3	1184	0.003349569	1.139206169 Hartree
70	RY(2)O3	1185	0.002544249	1.138313912 Hartree
71	RY(3)O3	1186	0.000873989	1.790530786 Hartree
72	RY(4)O3	1187	0.000566284	1.757773414 Hartree
73	RY(5)O3	1188	0.000085790	2.093707528 Hartree
74	RY(6)O3	1189	0.000049493	2.489051177 Hartree
75	RY(7)O3	1190	0.000042199	2.113898078 Hartree
76	RY(8)O3	1191	0.000015196	2.436160039 Hartree
77	RY(9)O3	1192	0.000004296	2.045115949 Hartree
78	RY(10)O3	1193	0.000005208	2.860489633 Hartree
79	RY(1)C4	1194	0.003529440	0.918962382 Hartree
80	RY(2)C4	1195	0.003085882	1.103099630 Hartree
81	RY(3)C4	1196	0.001562880	1.836604832 Hartree
82	RY(4)C4	1197	0.000808548	1.287332206 Hartree
83	RY(5)C4	1198	0.000379791	1.740425038 Hartree
84	RY(6)C4	1199	0.000227797	2.007555965 Hartree
85	RY(7)C4	1200	0.000125410	1.733561013 Hartree
86	RY(8)C4	1201	0.000028457	1.572005775 Hartree
87	RY(9)C4	1202	0.000010665	3.748917769 Hartree
88	RY(10)C4	1203	0.000004984	2.253862227 Hartree
89	RY(1)C5	1204	0.003344615	1.064950512 Hartree
90	RY(2)C5	1205	0.001270003	0.914570870 Hartree
91	RY(3)C5	1206	0.000889880	0.821369878 Hartree
92	RY(4)C5	1207	0.000360799	1.732845323 Hartree
93	RY(5)C5	1208	0.000172258	1.930001908 Hartree
94	RY(6)C5	1209	0.000134948	1.980070082 Hartree
95	RY(7)C5	1210	0.000079941	2.100613021 Hartree
96	RY(8)C5	1211	0.000026898	2.011073387 Hartree
97	RY(9)C5	1212	0.000006724	1.898838483 Hartree
98	RY(10)C5	1213	0.000002833	3.755109359 Hartree
99	RY(1)C6	1214	0.003830657	1.080531447 Hartree
100	RY(2)C6	1215	0.001291032	1.024739285 Hartree
101	RY(3)C6	1216	0.000682824	0.803246899 Hartree
102	RY(4)C6	1217	0.000331454	1.740135718 Hartree
103	RY(5)C6	1218	0.000181585	1.870633644 Hartree
104	RY(6)C6	1219	0.000083090	2.069646308 Hartree
105	RY(7)C6	1220	0.000050214	2.162012235 Hartree
106	RY(8)C6	1221	0.000021393	1.951355123 Hartree
107	RY(9)C6	1222	0.000004497	3.041345965 Hartree
108	RY(10)C6	1223	0.000001465	2.490915111 Hartree
109	RY(1)H7	1224	0.000999474	0.638854595 Hartree
110	RY(1)H8	1225	0.001908601	0.661121949 Hartree
111	RY(1)H9	1226	0.002132005	0.660545188 Hartree
112	RY(1)H10	1227	0.001294136	0.643452455 Hartree
113	RY(1)H11	1228	0.002598103	0.659209697 Hartree
114	RY(1)H12	1229	0.000915539	0.606917155 Hartree
115	RY(1)H13	1230	0.003846855	0.618550907 Hartree
116	RY(1)Cl14	1231	0.002048839	0.666278473 Hartree
117	RY(2)Cl14	1232	0.001284915	0.631522225 Hartree
118	RY(3)Cl14	1233	0.000701894	0.533849117 Hartree
119	RY(4)Cl14	1234	0.000113146	0.847580226 Hartree
120	RY(5)Cl14	1235	0.000051112	0.917685442 Hartree
121	RY(6)Cl14	1236	0.000026427	1.132543448 Hartree
122	RY(7)Cl14	1237	0.000021762	1.047772045 Hartree
123	RY(8)Cl14	1238	0.000005895	0.635954088 Hartree
124	RY(9)Cl14	1239	0.000001508	0.941683290 Hartree
125	RY(10)Cl14	1240	0.000000277	4.001576180 Hartree
126	RY(1)H15	1241	0.002592457	0.665485671 Hartree
127	RY(1)H16	1242	0.001457673	0.645473047 Hartree

Quote

PICNIC: A SNACK IN THE GRASS.

WebMO Job Summary

153728: C5H9OCl eq C1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote