WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClO2S(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-1008.8831669 Hartree
Dipole Moment	3.2520 Debye
Server	batch (390284)
CPU time	2.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	0.765745
2	O	-0.543421
3	O	-0.543421
4	Cl	-0.678902

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.28185 Hartree
2	-	2	-88.86931 Hartree
3	-	2	-18.98146 Hartree
4	-	2	-18.98146 Hartree
5	-	2	-9.19593 Hartree
6	-	2	-7.90690 Hartree
7	-	2	-6.95610 Hartree
8	-	2	-6.95243 Hartree
9	-	2	-6.95235 Hartree
10	-	2	-5.87101 Hartree
11	-	2	-5.87081 Hartree
12	-	2	-5.86512 Hartree
13	-	2	-0.90914 Hartree
14	-	2	-0.81557 Hartree
15	-	2	-0.54056 Hartree
16	-	2	-0.43351 Hartree
17	-	2	-0.27535 Hartree
18	-	2	-0.27224 Hartree
19	-	2	-0.27044 Hartree
20	-	2	-0.14724 Hartree
21	-	2	-0.13283 Hartree
22	-	2	-0.13043 Hartree
23	-	2	-0.07480 Hartree
24	-	2	-0.07224 Hartree
25	-	2	-0.06484 Hartree
26	-	0	0.09952 Hartree
27	-	0	0.25857 Hartree
28	-	0	0.25885 Hartree
29	-	0	0.43955 Hartree
30	-	0	0.52613 Hartree
31	-	0	0.53463 Hartree
32	-	0	0.58430 Hartree
33	-	0	0.66945 Hartree
34	-	0	0.67951 Hartree
35	-	0	0.68226 Hartree
36	-	0	0.73923 Hartree
37	-	0	0.87759 Hartree
38	-	0	0.87859 Hartree
39	-	0	0.91177 Hartree
40	-	0	0.96427 Hartree
41	-	0	0.98285 Hartree
42	-	0	1.11188 Hartree
43	-	0	1.11633 Hartree
44	-	0	1.12899 Hartree
45	-	0	1.12995 Hartree
46	-	0	1.14512 Hartree
47	-	0	1.15939 Hartree
48	-	0	1.17301 Hartree
49	-	0	1.20446 Hartree
50	-	0	1.21136 Hartree
51	-	0	1.28068 Hartree
52	-	0	1.36143 Hartree
53	-	0	1.45673 Hartree
54	-	0	1.65529 Hartree
55	-	0	1.95953 Hartree
56	-	0	1.96353 Hartree
57	-	0	1.97961 Hartree
58	-	0	1.98522 Hartree
59	-	0	2.04480 Hartree
60	-	0	2.19473 Hartree
61	-	0	2.20896 Hartree
62	-	0	2.37684 Hartree
63	-	0	2.84049 Hartree
64	-	0	2.95528 Hartree
65	-	0	3.78015 Hartree
66	-	0	3.85710 Hartree
67	-	0	4.10952 Hartree
68	-	0	4.49023 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	1.50491
2	O	-0.89499
3	O	-0.89499
4	Cl	-0.71493

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999903	-87.687279254 Hartree
2	S1 Cor(2s)	1.999989731	-9.088464171 Hartree
3	S1 Val(3s)	1.643390497	-0.373160327 Hartree
4	S1 Ryd(4s)	0.045988261	0.538173841 Hartree
5	S1 Ryd(5s)	0.000034162	4.098394100 Hartree
6	S1 Cor(2p)	1.999993329	-5.870531909 Hartree
7	S1 Val(3p)	0.991959802	-0.074435942 Hartree
8	S1 Ryd(4p)	0.003254449	0.553378213 Hartree
9	S1 Cor(2p)	1.999986125	-5.865772035 Hartree
10	S1 Val(3p)	1.073093216	-0.008208040 Hartree
11	S1 Ryd(4p)	0.004580446	0.548794118 Hartree
12	S1 Cor(2p)	1.999971152	-5.870700843 Hartree
13	S1 Val(3p)	0.616295318	0.102321759 Hartree
14	S1 Ryd(4p)	0.019229510	0.591698525 Hartree
15	S1 Ryd(3d)	0.009386249	0.950307676 Hartree
16	S1 Ryd(3d)	0.022662540	1.015583424 Hartree
17	S1 Ryd(3d)	0.025153146	1.298792497 Hartree
18	S1 Ryd(3d)	0.005373590	0.994194855 Hartree
19	S1 Ryd(3d)	0.034748313	1.187320963 Hartree
20	O2 Cor(1s)	1.999998471	-18.981431657 Hartree
21	O2 Val(2s)	1.846824854	-0.632671037 Hartree
22	O2 Ryd(3s)	0.002015092	1.722031924 Hartree
23	O2 Ryd(4s)	0.000200329	3.522349350 Hartree
24	O2 Val(2p)	1.630121168	-0.115899483 Hartree
25	O2 Ryd(3p)	0.000797124	1.157145438 Hartree
26	O2 Val(2p)	1.776801650	-0.129610072 Hartree
27	O2 Ryd(3p)	0.001021235	1.202332013 Hartree
28	O2 Val(2p)	1.617951712	-0.139552214 Hartree
29	O2 Ryd(3p)	0.000665020	1.278196955 Hartree
30	O2 Ryd(3d)	0.001431324	1.999196127 Hartree
31	O2 Ryd(3d)	0.003425059	2.048158706 Hartree
32	O2 Ryd(3d)	0.006335850	2.333145561 Hartree
33	O2 Ryd(3d)	0.001642949	2.030467751 Hartree
34	O2 Ryd(3d)	0.005756108	2.222168901 Hartree
35	O3 Cor(1s)	1.999998471	-18.981431657 Hartree
36	O3 Val(2s)	1.846824854	-0.632671037 Hartree
37	O3 Ryd(3s)	0.002015092	1.722031924 Hartree
38	O3 Ryd(4s)	0.000200329	3.522349350 Hartree
39	O3 Val(2p)	1.630121168	-0.115899483 Hartree
40	O3 Ryd(3p)	0.000797124	1.157145438 Hartree
41	O3 Val(2p)	1.776801650	-0.129610072 Hartree
42	O3 Ryd(3p)	0.001021235	1.202332013 Hartree
43	O3 Val(2p)	1.617951712	-0.139552214 Hartree
44	O3 Ryd(3p)	0.000665020	1.278196955 Hartree
45	O3 Ryd(3d)	0.001431324	1.999196127 Hartree
46	O3 Ryd(3d)	0.003425059	2.048158706 Hartree
47	O3 Ryd(3d)	0.006335850	2.333145561 Hartree
48	O3 Ryd(3d)	0.001642949	2.030467751 Hartree
49	O3 Ryd(3d)	0.005756108	2.222168901 Hartree
50	Cl4 Cor(1s)	1.999999996	-101.186440946 Hartree
51	Cl4 Cor(2s)	1.999997592	-9.289759016 Hartree
52	Cl4 Val(3s)	1.989476617	-0.530723495 Hartree
53	Cl4 Ryd(4s)	0.000173245	0.758966354 Hartree
54	Cl4 Ryd(5s)	0.000000293	4.478118912 Hartree
55	Cl4 Cor(2p)	1.999997253	-6.955279582 Hartree
56	Cl4 Val(3p)	1.793515231	-0.072480486 Hartree
57	Cl4 Ryd(4p)	0.000549875	0.742908873 Hartree
58	Cl4 Cor(2p)	1.999998287	-6.953161719 Hartree
59	Cl4 Val(3p)	1.939328055	-0.073203496 Hartree
60	Cl4 Ryd(4p)	0.000118769	0.725802380 Hartree
61	Cl4 Cor(2p)	1.999998774	-6.952314652 Hartree
62	Cl4 Val(3p)	1.990467690	-0.072698029 Hartree
63	Cl4 Ryd(4p)	0.000370311	0.702347232 Hartree
64	Cl4 Ryd(3d)	0.000367926	1.187275494 Hartree
65	Cl4 Ryd(3d)	0.000083540	1.138145222 Hartree
66	Cl4 Ryd(3d)	0.000018330	1.131380831 Hartree
67	Cl4 Ryd(3d)	0.000278162	1.140695817 Hartree
68	Cl4 Ryd(3d)	0.000194422	1.151751799 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999903	-87.687279254 Hartree
2	CR(2)S1 s(100.00%)	1.999989731	-9.088464171 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999993329	-5.870531909 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999986125	-5.865772035 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999971152	-5.870700843 Hartree
6	CR(1)O2 s(100.00%)	1.999998471	-18.981431657 Hartree
7	CR(1)O3 s(100.00%)	1.999998471	-18.981431657 Hartree
8	CR(1)Cl4 s(100.00%)	1.999999996	-101.186440946 Hartree
9	CR(2)Cl4 s(100.00%)	1.999997592	-9.289759016 Hartree
10	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999997253	-6.955279582 Hartree
11	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999998287	-6.953161719 Hartree
12	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999998774	-6.952314652 Hartree
13	LP(1)S1 s(71.03%)p0.41(28.81%)d0.00(0.16%)	1.997964633	-0.369866291 Hartree
14	LP(1)O2 s(73.34%)p0.36(26.63%)d0.00(0.03%)	1.995590026	-0.490599417 Hartree
15	LP(2)O2 s(1.33%)p74.25(98.42%)d0.20(0.26%)	1.846991836	-0.129135051 Hartree
16	LP(1)O3 s(73.34%)p0.36(26.63%)d0.00(0.03%)	1.995590026	-0.490599417 Hartree
17	LP(2)O3 s(1.33%)p74.25(98.42%)d0.20(0.26%)	1.846991836	-0.129135051 Hartree
18	LP(1)Cl4 s(94.03%)p0.06(5.97%)d0.00(0.00%)	1.999885523	-0.502920245 Hartree
19	LP(2)Cl4 s(2.18%)p44.88(97.82%)d0.00(0.00%)	1.991793359	-0.083866658 Hartree
20	LP(3)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.990518320	-0.072713254 Hartree
21	BD(1)S1(O2) 1s(16.36%)p5.00(81.87%)d0.11(1.77%)	0.699747203	0.112331261 Hartree
22	BD(1)O2(S1) 2s(25.05%)p2.97(74.38%)d0.02(0.57%)	1.415752288	-0.281512509 Hartree
23	BD(1)S1(O3) 1s(0.04%)p99.99(97.61%)d54.35(2.35%)	0.934929490	-0.042123176 Hartree
24	BD(1)O3(S1) 3s(1.00%)p98.77(98.69%)d0.31(0.31%)	1.632667711	-0.123677414 Hartree
25	BD(2)S1(O3) 1s(16.27%)p5.04(81.97%)d0.11(1.76%)	0.705162302	0.109958377 Hartree
26	BD(2)O3(S1) 3s(24.33%)p3.09(75.10%)d0.02(0.57%)	1.415988237	-0.276849218 Hartree
27	BD(1)O2(Cl4) 2s(0.28%)p99.99(99.45%)d0.93(0.26%)	1.632728889	-0.119183714 Hartree
28	BD(1)Cl4(O2) 4s(3.79%)p25.39(96.20%)d0.00(0.01%)	1.730796371	-0.089548332 Hartree
29	RY(1)S1 s(36.35%)p0.16(5.65%)d1.60(58.00%)	0.058743041	0.813819732 Hartree
30	RY(2)S1 s(0.00%)p1.00(43.08%)d1.32(56.92%)	0.042510031	0.882532368 Hartree
31	RY(3)S1 s(0.01%)p1.00(3.80%)d25.34(96.20%)	0.038971270	0.998955434 Hartree
32	RY(4)S1 s(1.16%)p8.22(9.52%)d77.09(89.32%)	0.009659629	0.896232036 Hartree
33	RY(5)S1 s(26.48%)p1.50(39.75%)d1.28(33.77%)	0.003771220	0.739292779 Hartree
34	RY(6)S1 s(0.00%)p1.00(57.93%)d0.73(42.07%)	0.002629111	0.895362420 Hartree
35	RY(7)S1 s(16.13%)p0.28(4.57%)d4.92(79.31%)	0.000975679	1.034814896 Hartree
36	RY(8)S1 s(10.31%)p7.97(82.22%)d0.72(7.47%)	0.000083528	0.671967892 Hartree
37	RY(9)S1 s(7.84%)p8.00(62.69%)d3.76(29.47%)	0.000002342	0.714786723 Hartree
38	RY(10)S1 s(98.03%)p0.01(0.54%)d0.01(1.43%)	0.000000022	3.965091211 Hartree
39	RY(1)O2 s(60.49%)p0.61(37.09%)d0.04(2.42%)	0.002148433	1.779433524 Hartree
40	RY(2)O2 s(6.09%)p14.73(89.74%)d0.68(4.17%)	0.000974303	1.236512827 Hartree
41	RY(3)O2 s(27.79%)p2.40(66.62%)d0.20(5.59%)	0.000610993	1.392848226 Hartree
42	RY(4)O2 s(1.95%)p1.56(3.04%)d48.76(95.01%)	0.000098213	2.256591722 Hartree
43	RY(5)O2 s(2.06%)p1.01(2.08%)d46.44(95.86%)	0.000045265	2.056131185 Hartree
44	RY(6)O2 s(29.05%)p0.53(15.46%)d1.91(55.49%)	0.000029132	2.216471931 Hartree
45	RY(7)O2 s(8.01%)p1.33(10.67%)d10.16(81.32%)	0.000011157	1.911327764 Hartree
46	RY(8)O2 s(7.82%)p8.97(70.14%)d2.82(22.04%)	0.000006399	1.775754981 Hartree
47	RY(9)O2 s(4.71%)p0.45(2.11%)d19.78(93.17%)	0.000002224	2.087685431 Hartree
48	RY(10)O2 s(52.02%)p0.08(4.16%)d0.84(43.82%)	0.000000316	2.805133017 Hartree
49	RY(1)O3 s(59.85%)p0.63(37.81%)d0.04(2.34%)	0.002147907	1.771390715 Hartree
50	RY(2)O3 s(5.80%)p15.63(90.63%)d0.62(3.58%)	0.000812852	1.223558480 Hartree
51	RY(3)O3 s(28.79%)p2.27(65.36%)d0.20(5.84%)	0.000619999	1.405774203 Hartree
52	RY(4)O3 s(2.71%)p1.23(3.34%)d34.69(93.95%)	0.000088573	2.320298693 Hartree
53	RY(5)O3 s(0.48%)p1.98(0.94%)d99.99(98.58%)	0.000033153	2.001454232 Hartree
54	RY(6)O3 s(29.84%)p0.54(16.06%)d1.81(54.11%)	0.000029137	2.214490592 Hartree
55	RY(7)O3 s(7.93%)p1.33(10.51%)d10.29(81.56%)	0.000011137	1.913422144 Hartree
56	RY(8)O3 s(7.83%)p8.96(70.18%)d2.81(21.99%)	0.000006398	1.775120995 Hartree
57	RY(9)O3 s(4.75%)p0.46(2.17%)d19.58(93.08%)	0.000002193	2.086956676 Hartree
58	RY(10)O3 s(52.03%)p0.08(4.16%)d0.84(43.81%)	0.000000317	2.805254287 Hartree
59	RY(1)Cl4 s(12.02%)p4.56(54.78%)d2.76(33.20%)	0.001255386	0.831320960 Hartree
60	RY(2)Cl4 s(0.08%)p99.99(92.10%)d97.88(7.82%)	0.000489107	0.746575942 Hartree
61	RY(3)Cl4 s(34.16%)p0.20(6.71%)d1.73(59.14%)	0.000114137	1.142329566 Hartree
62	RY(4)Cl4 s(0.18%)p99.99(85.33%)d80.19(14.49%)	0.000037261	0.801462503 Hartree
63	RY(5)Cl4 s(0.00%)p1.00(5.72%)d16.49(94.28%)	0.000030421	1.102510139 Hartree
64	RY(6)Cl4 s(12.00%)p0.96(11.55%)d6.37(76.45%)	0.000020494	1.113384306 Hartree
65	RY(7)Cl4 s(41.75%)p0.99(41.21%)d0.41(17.04%)	0.000001980	0.720131631 Hartree
66	RY(8)Cl4 s(0.00%)p1.00(0.51%)d99.99(99.49%)	0.000000006	1.128042359 Hartree
67	RY(9)Cl4 s(93.98%)p0.01(0.68%)d0.06(5.34%)	0.000000095	4.253453372 Hartree
68	RY(10)Cl4 s(5.82%)p0.25(1.44%)d15.94(92.74%)	0.000000008	1.318125119 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1179	1.999999903	-87.687279254 Hartree
2	CR(2)S1	1180	1.999989731	-9.088464171 Hartree
3	CR(3)S1	1181	1.999993329	-5.870531909 Hartree
4	CR(4)S1	1182	1.999986125	-5.865772035 Hartree
5	CR(5)S1	1183	1.999971152	-5.870700843 Hartree
6	CR(1)O2	1184	1.999998471	-18.981431657 Hartree
7	CR(1)O3	1185	1.999998471	-18.981431657 Hartree
8	CR(1)Cl4	1186	1.999999996	-101.186440946 Hartree
9	CR(2)Cl4	1187	1.999997592	-9.289759016 Hartree
10	CR(3)Cl4	1188	1.999997253	-6.955279582 Hartree
11	CR(4)Cl4	1189	1.999998287	-6.953161719 Hartree
12	CR(5)Cl4	1190	1.999998774	-6.952314652 Hartree
13	LP(1)S1	1191	1.997964633	-0.369866291 Hartree
14	LP(1)O2	1192	1.995590026	-0.490599417 Hartree
15	LP(2)O2	1193	1.846991836	-0.129135051 Hartree
16	LP(1)O3	1194	1.995590026	-0.490599417 Hartree
17	LP(2)O3	1195	1.846991836	-0.129135051 Hartree
18	LP(1)Cl4	1196	1.999885523	-0.502920245 Hartree
19	LP(2)Cl4	1197	1.991793359	-0.083866658 Hartree
20	LP(3)Cl4	1198	1.990518320	-0.072713254 Hartree
21	BD(1)S1-O2	1199, 1200	1.994169637	-0.620944580 Hartree
22	BD(1)S1-O3	1201, 1202	1.998086498	-0.228935278 Hartree
23	BD(2)S1-O3	1203, 1204	1.993681562	-0.613221638 Hartree
24	BD(1)O2-Cl4	1205, 1206	1.985533053	-0.109460467 Hartree
25	BD*(1)O2-Cl4		1.377992206	-0.099271578 Hartree
26	BD*(1)S1-O2		0.121329854	0.451763332 Hartree
27	BD*(1)S1-O3		0.569510702	0.063134688 Hartree
28	BD*(2)S1-O3		0.127468978	0.446330797 Hartree
29	RY(1)S1	1207	0.058743041	0.813819732 Hartree
30	RY(2)S1	1208	0.042510031	0.882532368 Hartree
31	RY(3)S1	1209	0.038971270	0.998955434 Hartree
32	RY(4)S1	1210	0.009659629	0.896232036 Hartree
33	RY(5)S1	1211	0.003771220	0.739292779 Hartree
34	RY(6)S1	1212	0.002629111	0.895362420 Hartree
35	RY(7)S1	1213	0.000975679	1.034814896 Hartree
36	RY(8)S1	1214	0.000083528	0.671967892 Hartree
37	RY(9)S1	1215	0.000002342	0.714786723 Hartree
38	RY(10)S1	1216	0.000000022	3.965091211 Hartree
39	RY(1)O2	1217	0.002148433	1.779433524 Hartree
40	RY(2)O2	1218	0.000974303	1.236512827 Hartree
41	RY(3)O2	1219	0.000610993	1.392848226 Hartree
42	RY(4)O2	1220	0.000098213	2.256591722 Hartree
43	RY(5)O2	1221	0.000045265	2.056131185 Hartree
44	RY(6)O2	1222	0.000029132	2.216471931 Hartree
45	RY(7)O2	1223	0.000011157	1.911327764 Hartree
46	RY(8)O2	1224	0.000006399	1.775754981 Hartree
47	RY(9)O2	1225	0.000002224	2.087685431 Hartree
48	RY(10)O2	1226	0.000000316	2.805133017 Hartree
49	RY(1)O3	1227	0.002147907	1.771390715 Hartree
50	RY(2)O3	1228	0.000812852	1.223558480 Hartree
51	RY(3)O3	1229	0.000619999	1.405774203 Hartree
52	RY(4)O3	1230	0.000088573	2.320298693 Hartree
53	RY(5)O3	1231	0.000033153	2.001454232 Hartree
54	RY(6)O3	1232	0.000029137	2.214490592 Hartree
55	RY(7)O3	1233	0.000011137	1.913422144 Hartree
56	RY(8)O3	1234	0.000006398	1.775120995 Hartree
57	RY(9)O3	1235	0.000002193	2.086956676 Hartree
58	RY(10)O3	1236	0.000000317	2.805254287 Hartree
59	RY(1)Cl4	1237	0.001255386	0.831320960 Hartree
60	RY(2)Cl4	1238	0.000489107	0.746575942 Hartree
61	RY(3)Cl4	1239	0.000114137	1.142329566 Hartree
62	RY(4)Cl4	1240	0.000037261	0.801462503 Hartree
63	RY(5)Cl4	1241	0.000030421	1.102510139 Hartree
64	RY(6)Cl4	1242	0.000020494	1.113384306 Hartree
65	RY(7)Cl4	1243	0.000001980	0.720131631 Hartree
66	RY(8)Cl4	1244	0.000000006	1.128042359 Hartree
67	RY(9)Cl4	1245	0.000000095	4.253453372 Hartree
68	RY(10)Cl4	1246	0.000000008	1.318125119 Hartree

Quote