WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H3ClO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-613.445904898 Hartree
Dipole Moment	2.8890 Debye
Server	batch (413348)
CPU time	4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.0666890	0.33578860079
b	4.8043804	0.16025688011
c	3.3193470	0.11072149787

Atom	Symbol	Charge
1	C	-0.507120
2	C	0.318092
3	O	-0.328836
4	Cl	-0.089369
5	H	0.205286
6	H	0.205286
7	H	0.196662

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.54458 Hartree
2	-	2	-19.19258 Hartree
3	-	2	-10.34963 Hartree
4	-	2	-10.22746 Hartree
5	-	2	-9.46236 Hartree
6	-	2	-7.22522 Hartree
7	-	2	-7.21742 Hartree
8	-	2	-7.21621 Hartree
9	-	2	-1.10129 Hartree
10	-	2	-0.84779 Hartree
11	-	2	-0.76948 Hartree
12	-	2	-0.56664 Hartree
13	-	2	-0.49640 Hartree
14	-	2	-0.48122 Hartree
15	-	2	-0.47783 Hartree
16	-	2	-0.42498 Hartree
17	-	2	-0.40607 Hartree
18	-	2	-0.32365 Hartree
19	-	2	-0.32067 Hartree
20	-	2	-0.30022 Hartree
21	-	0	-0.04164 Hartree
22	-	0	0.01453 Hartree
23	-	0	0.09423 Hartree
24	-	0	0.13323 Hartree
25	-	0	0.14590 Hartree
26	-	0	0.22172 Hartree
27	-	0	0.26479 Hartree
28	-	0	0.37442 Hartree
29	-	0	0.42017 Hartree
30	-	0	0.45263 Hartree
31	-	0	0.45271 Hartree
32	-	0	0.51425 Hartree
33	-	0	0.52133 Hartree
34	-	0	0.58266 Hartree
35	-	0	0.64754 Hartree
36	-	0	0.66076 Hartree
37	-	0	0.68343 Hartree
38	-	0	0.77851 Hartree
39	-	0	0.82469 Hartree
40	-	0	0.85192 Hartree
41	-	0	0.86860 Hartree
42	-	0	0.87223 Hartree
43	-	0	0.87891 Hartree
44	-	0	0.88892 Hartree
45	-	0	0.91834 Hartree
46	-	0	1.01493 Hartree
47	-	0	1.01682 Hartree
48	-	0	1.03442 Hartree
49	-	0	1.10396 Hartree
50	-	0	1.29764 Hartree
51	-	0	1.37443 Hartree
52	-	0	1.53433 Hartree
53	-	0	1.56031 Hartree
54	-	0	1.70283 Hartree
55	-	0	1.78872 Hartree
56	-	0	1.79189 Hartree
57	-	0	1.81539 Hartree
58	-	0	2.03136 Hartree
59	-	0	2.03527 Hartree
60	-	0	2.15069 Hartree
61	-	0	2.27324 Hartree
62	-	0	2.35526 Hartree
63	-	0	2.50964 Hartree
64	-	0	2.57469 Hartree
65	-	0	2.82435 Hartree
66	-	0	2.94746 Hartree
67	-	0	3.89396 Hartree
68	-	0	4.03145 Hartree
69	-	0	4.25460 Hartree
70	-	0	4.35705 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.78302
2	C	0.56656
3	O	-0.47065
4	Cl	-0.12830
5	H	0.27496
6	H	0.27496
7	H	0.26550

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994326	-10.227428642 Hartree
2	C1 Val(2s)	1.147435253	-0.246682686 Hartree
3	C1 Ryd(3s)	0.000415772	1.236286188 Hartree
4	C1 Ryd(4s)	0.000022390	4.175791452 Hartree
5	C1 Val(2p)	1.088813610	-0.119388141 Hartree
6	C1 Ryd(3p)	0.000925722	0.499767541 Hartree
7	C1 Val(2p)	1.272534888	-0.130842038 Hartree
8	C1 Ryd(3p)	0.002235347	0.632459241 Hartree
9	C1 Val(2p)	1.265964257	-0.135840162 Hartree
10	C1 Ryd(3p)	0.000305722	0.588904287 Hartree
11	C1 Ryd(3d)	0.000430837	1.900754048 Hartree
12	C1 Ryd(3d)	0.000421815	1.897463025 Hartree
13	C1 Ryd(3d)	0.001060055	1.938928770 Hartree
14	C1 Ryd(3d)	0.001404206	2.173611957 Hartree
15	C1 Ryd(3d)	0.001060011	2.046657191 Hartree
16	C2 Cor(1s)	1.999995981	-10.349600271 Hartree
17	C2 Val(2s)	0.909541531	-0.219881569 Hartree
18	C2 Ryd(3s)	0.006222623	1.106246676 Hartree
19	C2 Ryd(4s)	0.000166992	3.743449997 Hartree
20	C2 Val(2p)	0.896574190	-0.034084481 Hartree
21	C2 Ryd(3p)	0.014810770	0.660193172 Hartree
22	C2 Val(2p)	0.817769118	-0.085523953 Hartree
23	C2 Ryd(3p)	0.012512533	0.725226443 Hartree
24	C2 Val(2p)	0.763307569	-0.170230348 Hartree
25	C2 Ryd(3p)	0.002397239	0.549329433 Hartree
26	C2 Ryd(3d)	0.001976649	2.258851327 Hartree
27	C2 Ryd(3d)	0.001257879	1.967304629 Hartree
28	C2 Ryd(3d)	0.001595457	1.879847447 Hartree
29	C2 Ryd(3d)	0.004561550	2.346332067 Hartree
30	C2 Ryd(3d)	0.000750978	2.061164999 Hartree
31	O3 Cor(1s)	1.999997744	-19.192466573 Hartree
32	O3 Val(2s)	1.691475834	-0.705812447 Hartree
33	O3 Ryd(3s)	0.001114746	1.735823482 Hartree
34	O3 Ryd(4s)	0.000015736	3.507650648 Hartree
35	O3 Val(2p)	1.715982680	-0.318215685 Hartree
36	O3 Ryd(3p)	0.001393654	1.138538745 Hartree
37	O3 Val(2p)	1.679423658	-0.316745047 Hartree
38	O3 Ryd(3p)	0.001824465	1.130887963 Hartree
39	O3 Val(2p)	1.362646226	-0.283236744 Hartree
40	O3 Ryd(3p)	0.000650998	0.970892133 Hartree
41	O3 Ryd(3d)	0.005449110	2.372354207 Hartree
42	O3 Ryd(3d)	0.002425672	1.859739422 Hartree
43	O3 Ryd(3d)	0.002216486	1.862047353 Hartree
44	O3 Ryd(3d)	0.004387898	2.047514707 Hartree
45	O3 Ryd(3d)	0.001648699	1.979126764 Hartree
46	Cl4 Cor(1s)	1.999999994	-101.451246355 Hartree
47	Cl4 Cor(2s)	1.999996362	-9.555391408 Hartree
48	Cl4 Val(3s)	1.890384536	-0.739597025 Hartree
49	Cl4 Ryd(4s)	0.001808779	0.568048066 Hartree
50	Cl4 Ryd(5s)	0.000006177	4.226811754 Hartree
51	Cl4 Cor(2p)	1.999996235	-7.216797206 Hartree
52	Cl4 Val(3p)	1.935789814	-0.313309358 Hartree
53	Cl4 Ryd(4p)	0.000923780	0.502941088 Hartree
54	Cl4 Cor(2p)	1.999990647	-7.224573292 Hartree
55	Cl4 Val(3p)	1.385675293	-0.279303581 Hartree
56	Cl4 Ryd(4p)	0.002811194	0.460428962 Hartree
57	Cl4 Cor(2p)	1.999998186	-7.217390064 Hartree
58	Cl4 Val(3p)	1.902712554	-0.316675520 Hartree
59	Cl4 Ryd(4p)	0.000584818	0.480243311 Hartree
60	Cl4 Ryd(3d)	0.001712119	1.061141959 Hartree
61	Cl4 Ryd(3d)	0.000129257	0.871808492 Hartree
62	Cl4 Ryd(3d)	0.001156670	0.915760769 Hartree
63	Cl4 Ryd(3d)	0.003380472	1.096716568 Hartree
64	Cl4 Ryd(3d)	0.001246717	0.942198380 Hartree
65	H5 Val(1s)	0.724331853	0.069588194 Hartree
66	H5 Ryd(2s)	0.000706061	0.620989381 Hartree
67	H6 Val(1s)	0.724331853	0.069588194 Hartree
68	H6 Ryd(2s)	0.000706061	0.620989381 Hartree
69	H7 Val(1s)	0.733191674	0.078351275 Hartree
70	H7 Ryd(2s)	0.001310023	0.619259049 Hartree

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994326	-10.227428642 Hartree
2	CR(1)C2 s(100.00%)	1.999995981	-10.349600271 Hartree
3	CR(1)O3 s(100.00%)	1.999997744	-19.192466573 Hartree
4	CR(1)Cl4 s(100.00%)	1.999999994	-101.451246355 Hartree
5	CR(2)Cl4 s(100.00%)	1.999996362	-9.555391408 Hartree
6	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999996235	-7.216797206 Hartree
7	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999990647	-7.224573292 Hartree
8	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999998186	-7.217390064 Hartree
9	LP(1)O3 s(54.57%)p0.83(45.36%)d0.00(0.07%)	1.974791681	-0.573469581 Hartree
10	LP(2)O3 s(0.57%)p99.99(99.19%)d0.43(0.24%)	1.776631939	-0.299254620 Hartree
11	LP(1)Cl4 s(85.92%)p0.16(14.07%)d0.00(0.01%)	1.994527833	-0.703392295 Hartree
12	LP(2)Cl4 s(0.12%)p99.99(99.86%)d0.18(0.02%)	1.974000264	-0.316033634 Hartree
13	LP(3)Cl4 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.903800979	-0.316786054 Hartree
14	BD(1)C1(C2) 1s(25.70%)p2.89(74.22%)d0.00(0.08%)	1.019977205	-0.126813990 Hartree
15	BD(1)C2(C1) 2s(43.21%)p1.31(56.74%)d0.00(0.06%)	1.020589100	-0.145110774 Hartree
16	BD(1)C1(H5) 1s(24.40%)p3.10(75.52%)d0.00(0.08%)	1.251695315	-0.163354164 Hartree
17	BD(1)H5(C1) 5s(100.00%)	0.724331601	0.069934901 Hartree
18	BD(1)C1(H6) 1s(24.40%)p3.10(75.52%)d0.00(0.08%)	1.251695315	-0.163354164 Hartree
19	BD(1)H6(C1) 6s(100.00%)	0.724331601	0.069934901 Hartree
20	BD(1)C1(H7) 1s(25.51%)p2.92(74.41%)d0.00(0.08%)	1.256241094	-0.160265567 Hartree
21	BD(1)H7(C1) 7s(100.00%)	0.733188769	0.079528141 Hartree
22	BD(1)C2(O3) 2s(34.01%)p1.94(65.83%)d0.00(0.16%)	0.671589249	0.077319595 Hartree
23	BD(1)O3(C2) 3s(44.85%)p1.22(54.74%)d0.01(0.41%)	1.347874775	-0.464658621 Hartree
24	BD(2)C2(O3) 2s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.764243604	-0.164817158 Hartree
25	BD(2)O3(C2) 3s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.367325552	-0.283456513 Hartree
26	BD(1)C2(Cl4) 2s(22.82%)p3.37(76.95%)d0.01(0.23%)	0.938777256	-0.228625476 Hartree
27	BD(1)Cl4(C2) 4s(14.05%)p6.09(85.52%)d0.03(0.43%)	1.251254393	-0.300215105 Hartree
28	RY(1)C1 s(3.32%)p28.68(95.11%)d0.47(1.57%)	0.002117343	0.690896259 Hartree
29	RY(2)C1 s(35.29%)p1.32(46.63%)d0.51(18.09%)	0.000585771	1.048676936 Hartree
30	RY(3)C1 s(0.00%)p1.00(63.39%)d0.58(36.61%)	0.000380993	1.142651962 Hartree
31	RY(4)C1 s(20.84%)p0.35(7.32%)d3.45(71.84%)	0.000205077	1.899605378 Hartree
32	RY(5)C1 s(5.79%)p6.64(38.45%)d9.63(55.76%)	0.000086387	1.410916856 Hartree
33	RY(6)C1 s(0.00%)p1.00(25.24%)d2.96(74.76%)	0.000024471	1.635149636 Hartree
34	RY(7)C1 s(44.52%)p0.09(3.83%)d1.16(51.65%)	0.000020710	2.597715880 Hartree
35	RY(8)C1 s(0.00%)p1.00(11.48%)d7.71(88.52%)	0.000000001	1.642980741 Hartree
36	RY(9)C1 s(85.39%)p0.09(7.29%)d0.09(7.32%)	0.000000013	3.012820412 Hartree
37	RY(10)C1 s(4.85%)p0.33(1.60%)d19.31(93.56%)	0.000000187	1.990244497 Hartree
38	RY(1)C2 s(11.89%)p7.32(87.09%)d0.09(1.03%)	0.023006046	0.658131381 Hartree
39	RY(2)C2 s(9.22%)p0.95(8.73%)d8.90(82.06%)	0.006056776	2.028185486 Hartree
40	RY(3)C2 s(4.95%)p16.79(83.19%)d2.39(11.85%)	0.003723086	0.946292962 Hartree
41	RY(4)C2 s(0.00%)p1.00(64.11%)d0.56(35.89%)	0.003046444	1.018891429 Hartree
42	RY(5)C2 s(0.00%)p1.00(15.31%)d5.53(84.69%)	0.001267718	1.853536806 Hartree
43	RY(6)C2 s(18.45%)p0.21(3.94%)d4.21(77.61%)	0.000932251	2.056093085 Hartree
44	RY(7)C2 s(95.93%)p0.01(1.21%)d0.03(2.86%)	0.000131536	2.981709357 Hartree
45	RY(8)C2 s(53.54%)p0.30(15.85%)d0.57(30.62%)	0.000080630	2.084678075 Hartree
46	RY(9)C2 s(0.00%)p1.00(20.82%)d3.80(79.18%)	0.000000379	1.518640083 Hartree
47	RY(10)C2 s(5.98%)p0.08(0.48%)d15.64(93.54%)	0.000001005	2.103300990 Hartree
48	RY(1)O3 s(0.76%)p99.99(99.12%)d0.16(0.12%)	0.002885142	1.101291641 Hartree
49	RY(2)O3 s(0.00%)p1.00(98.50%)d0.02(1.50%)	0.000604336	0.974706259 Hartree
50	RY(3)O3 s(90.25%)p0.05(4.61%)d0.06(5.14%)	0.000380671	1.663918703 Hartree
51	RY(4)O3 s(8.99%)p4.22(37.97%)d5.90(53.03%)	0.000108176	1.892609454 Hartree
52	RY(5)O3 s(2.61%)p0.11(0.28%)d37.25(97.11%)	0.000028656	2.059925024 Hartree
53	RY(6)O3 s(41.92%)p0.97(40.76%)d0.41(17.31%)	0.000014258	1.845109090 Hartree
54	RY(7)O3 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000009491	1.800313770 Hartree
55	RY(8)O3 s(52.57%)p0.33(17.21%)d0.57(30.22%)	0.000001003	3.507900578 Hartree
56	RY(9)O3 s(0.00%)p1.00(1.01%)d97.97(98.99%)	0.000000002	1.917878648 Hartree
57	RY(10)O3 s(2.91%)p0.26(0.76%)d33.09(96.33%)	0.000000180	1.837751668 Hartree
58	RY(1)Cl4 s(19.26%)p2.72(52.47%)d1.47(28.26%)	0.002897282	0.537367447 Hartree
59	RY(2)Cl4 s(0.16%)p99.99(42.28%)d99.99(57.56%)	0.000979922	0.731035382 Hartree
60	RY(3)Cl4 s(0.00%)p1.00(34.51%)d1.90(65.49%)	0.000761521	0.706354394 Hartree
61	RY(4)Cl4 s(4.16%)p8.69(36.11%)d14.37(59.73%)	0.000036017	0.879654063 Hartree
62	RY(5)Cl4 s(13.58%)p1.89(25.62%)d4.48(60.80%)	0.000023485	1.088252242 Hartree
63	RY(6)Cl4 s(0.00%)p1.00(5.21%)d18.19(94.79%)	0.000020767	0.859310164 Hartree
64	RY(7)Cl4 s(52.54%)p0.29(15.13%)d0.62(32.33%)	0.000019228	0.638046770 Hartree
65	RY(8)Cl4 s(61.00%)p0.16(9.98%)d0.48(29.02%)	0.000000056	2.750900199 Hartree
66	RY(9)Cl4 s(0.00%)p1.00(60.32%)d0.66(39.68%)	0.000000031	0.702258548 Hartree
67	RY(10)Cl4 s(49.21%)p0.39(18.95%)d0.65(31.83%)	0.000000400	2.220461745 Hartree
68	RY(1)H5 s(100.00%)	0.000706312	0.620642674 Hartree
69	RY(1)H6 s(100.00%)	0.000706312	0.620642674 Hartree
70	RY(1)H7 s(100.00%)	0.001312929	0.618082182 Hartree

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994326	-10.227428642 Hartree
2	CR(1)C2	2	1.999995981	-10.349600271 Hartree
3	CR(1)O3	3	1.999997744	-19.192466573 Hartree
4	CR(1)Cl4	4	1.999999994	-101.451246355 Hartree
5	CR(2)Cl4	5	1.999996362	-9.555391408 Hartree
6	CR(3)Cl4	6	1.999996235	-7.216797206 Hartree
7	CR(4)Cl4	7	1.999990647	-7.224573292 Hartree
8	CR(5)Cl4	8	1.999998186	-7.217390064 Hartree
9	LP(1)O3	9	1.974791681	-0.573469581 Hartree
10	LP(2)O3	10	1.776631939	-0.299254620 Hartree
11	LP(1)Cl4	11	1.994527833	-0.703392295 Hartree
12	LP(2)Cl4	12	1.974000264	-0.316033634 Hartree
13	LP(3)Cl4	13	1.903800979	-0.316786054 Hartree
14	BD(1)C1-C2	14, 15	1.991334123	-0.626272867 Hartree
15	BD(1)C1-H5	16, 17	1.970956975	-0.511548859 Hartree
16	BD(1)C1-H6	18, 19	1.970956975	-0.511548859 Hartree
17	BD(1)C1-H7	20, 21	1.981069866	-0.510156213 Hartree
18	BD(1)C2-O3	22, 23	1.997982127	-0.990361439 Hartree
19	BD(2)C2-O3	24, 25	1.992298223	-0.427457144 Hartree
20	BD(1)C2-Cl4	26, 27	1.987827915	-0.592286600 Hartree
21	BD*(1)C1-C2		0.049232183	0.354348103 Hartree
22	BD*(1)C1-H5		0.005069942	0.418129596 Hartree
23	BD*(1)C1-H6		0.005069942	0.418129596 Hartree
24	BD*(1)C1-H7		0.008359997	0.429418787 Hartree
25	BD*(1)C2-O3		0.021481897	0.603022412 Hartree
26	BD*(2)C2-O3		0.139270933	-0.020816527 Hartree
27	BD*(1)C2-Cl4		0.202203733	0.063446018 Hartree
28	RY(1)C1	28	0.002117343	0.690896259 Hartree
29	RY(2)C1	29	0.000585771	1.048676936 Hartree
30	RY(3)C1	30	0.000380993	1.142651962 Hartree
31	RY(4)C1	31	0.000205077	1.899605378 Hartree
32	RY(5)C1	32	0.000086387	1.410916856 Hartree
33	RY(6)C1	33	0.000024471	1.635149636 Hartree
34	RY(7)C1	34	0.000020710	2.597715880 Hartree
35	RY(8)C1	35	0.000000001	1.642980741 Hartree
36	RY(9)C1	36	0.000000013	3.012820412 Hartree
37	RY(10)C1	37	0.000000187	1.990244497 Hartree
38	RY(1)C2	38	0.023006046	0.658131381 Hartree
39	RY(2)C2	39	0.006056776	2.028185486 Hartree
40	RY(3)C2	40	0.003723086	0.946292962 Hartree
41	RY(4)C2	41	0.003046444	1.018891429 Hartree
42	RY(5)C2	42	0.001267718	1.853536806 Hartree
43	RY(6)C2	43	0.000932251	2.056093085 Hartree
44	RY(7)C2	44	0.000131536	2.981709357 Hartree
45	RY(8)C2	45	0.000080630	2.084678075 Hartree
46	RY(9)C2	46	0.000000379	1.518640083 Hartree
47	RY(10)C2	47	0.000001005	2.103300990 Hartree
48	RY(1)O3	48	0.002885142	1.101291641 Hartree
49	RY(2)O3	49	0.000604336	0.974706259 Hartree
50	RY(3)O3	50	0.000380671	1.663918703 Hartree
51	RY(4)O3	51	0.000108176	1.892609454 Hartree
52	RY(5)O3	52	0.000028656	2.059925024 Hartree
53	RY(6)O3	53	0.000014258	1.845109090 Hartree
54	RY(7)O3	54	0.000009491	1.800313770 Hartree
55	RY(8)O3	55	0.000001003	3.507900578 Hartree
56	RY(9)O3	56	0.000000002	1.917878648 Hartree
57	RY(10)O3	57	0.000000180	1.837751668 Hartree
58	RY(1)Cl4	58	0.002897282	0.537367447 Hartree
59	RY(2)Cl4	59	0.000979922	0.731035382 Hartree
60	RY(3)Cl4	60	0.000761521	0.706354394 Hartree
61	RY(4)Cl4	61	0.000036017	0.879654063 Hartree
62	RY(5)Cl4	62	0.000023485	1.088252242 Hartree
63	RY(6)Cl4	63	0.000020767	0.859310164 Hartree
64	RY(7)Cl4	64	0.000019228	0.638046770 Hartree
65	RY(8)Cl4	65	0.000000056	2.750900199 Hartree
66	RY(9)Cl4	66	0.000000031	0.702258548 Hartree
67	RY(10)Cl4	67	0.000000400	2.220461745 Hartree
68	RY(1)H5	68	0.000706312	0.620642674 Hartree
69	RY(1)H6	69	0.000706312	0.620642674 Hartree
70	RY(1)H7	70	0.001312929	0.618082182 Hartree

IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.