WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	Cl₂O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-995.478357647 Hartree
Dipole Moment	0.7548 Debye
Server	batch (498893)
CPU time	2.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	41.8455229	1.39581639842
b	3.4766827	0.11596965191
c	3.2099851	0.10707357755

Molecular Orbitals

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-101.61192 Hartree
2	A1	2	-101.61191 Hartree
3	A1	2	-19.28946 Hartree
4	B2	2	-9.52426 Hartree
5	A1	2	-9.52426 Hartree
6	A1	2	-7.29264 Hartree
7	B2	2	-7.29262 Hartree
8	B2	2	-7.27686 Hartree
9	A1	2	-7.27685 Hartree
10	A2	2	-7.27606 Hartree
11	B1	2	-7.27604 Hartree
12	A1	2	-1.09584 Hartree
13	B2	2	-0.86675 Hartree
14	A1	2	-0.77270 Hartree
15	B2	2	-0.52538 Hartree
16	A1	2	-0.47677 Hartree
17	B1	2	-0.45389 Hartree
18	A2	2	-0.35221 Hartree
19	A1	2	-0.34728 Hartree
20	B2	2	-0.33900 Hartree
21	B1	2	-0.29145 Hartree
22	A1	0	-0.14107 Hartree
23	B2	0	-0.06827 Hartree
24	A1	0	0.28875 Hartree
25	B2	0	0.35990 Hartree
26	A1	0	0.38690 Hartree
27	B2	0	0.39079 Hartree
28	B1	0	0.39825 Hartree
29	A1	0	0.41922 Hartree
30	A2	0	0.45960 Hartree
31	B2	0	0.49010 Hartree
32	A1	0	0.68397 Hartree
33	B1	0	0.69181 Hartree
34	A2	0	0.76244 Hartree
35	B2	0	0.78492 Hartree
36	A1	0	0.82575 Hartree
37	B1	0	0.82695 Hartree
38	A2	0	0.83136 Hartree
39	B2	0	0.83813 Hartree
40	A1	0	0.84624 Hartree
41	B2	0	0.99825 Hartree
42	A1	0	1.00562 Hartree
43	B1	0	1.06608 Hartree
44	B2	0	1.24393 Hartree
45	A1	0	1.36382 Hartree
46	B1	0	1.78183 Hartree
47	A1	0	1.81321 Hartree
48	A2	0	1.81441 Hartree
49	A1	0	2.15551 Hartree
50	B2	0	2.29329 Hartree
51	A1	0	3.50045 Hartree
52	A1	0	4.20637 Hartree
53	B2	0	4.24454 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.45893
2	Cl	0.22946
3	Cl	0.22946

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999956722	-19.190753909 Hartree
2	O1 Val(2S)	1.870681662	-1.009890694 Hartree
3	O1 Ryd(3S)	0.002879702	1.511919494 Hartree
4	O1 Ryd(4S)	0.000034844	3.181636828 Hartree
5	O1 Val(2p)	1.991133827	-0.383769836 Hartree
6	O1 Ryd(3p)	0.000019079	0.857579413 Hartree
7	O1 Val(2p)	1.179770886	-0.381895353 Hartree
8	O1 Ryd(3p)	0.000717065	1.045453120 Hartree
9	O1 Val(2p)	1.402533902	-0.379160643 Hartree
10	O1 Ryd(3p)	0.000535783	0.897842577 Hartree
11	O1 Ryd(3d)	0.000590573	1.736343495 Hartree
12	O1 Ryd(3d)	0.001893586	1.730983151 Hartree
13	O1 Ryd(3d)	0.004072866	2.051069541 Hartree
14	O1 Ryd(3d)	0.002003656	1.898300720 Hartree
15	O1 Ryd(3d)	0.002102979	1.725246228 Hartree
16	Cl2 Cor(1S)	1.999999935	-100.387274658 Hartree
17	Cl2 Cor(2S)	1.999947249	-10.626958737 Hartree
18	Cl2 Val(3S)	1.924501830	-0.914112887 Hartree
19	Cl2 Ryd(4S)	0.003426306	0.473250571 Hartree
20	Cl2 Ryd(5S)	0.000002224	4.180853667 Hartree
21	Cl2 Cor(2p)	1.999997465	-7.274713848 Hartree
22	Cl2 Val(3p)	1.999055814	-0.354786711 Hartree
23	Cl2 Ryd(4p)	0.000622291	0.447782181 Hartree
24	Cl2 Cor(2p)	1.999968384	-7.286140078 Hartree
25	Cl2 Val(3p)	1.158666682	-0.317306510 Hartree
26	Cl2 Ryd(4p)	0.003586311	0.470370375 Hartree
27	Cl2 Cor(2p)	1.999986580	-7.279161795 Hartree
28	Cl2 Val(3p)	1.665833505	-0.337680940 Hartree
29	Cl2 Ryd(4p)	0.002106152	0.455022955 Hartree
30	Cl2 Ryd(3d)	0.002415387	0.857371154 Hartree
31	Cl2 Ryd(3d)	0.001090511	0.845319105 Hartree
32	Cl2 Ryd(3d)	0.005049523	1.001967135 Hartree
33	Cl2 Ryd(3d)	0.003231401	0.927446106 Hartree
34	Cl2 Ryd(3d)	0.001048885	0.867751844 Hartree
35	Cl3 Cor(1S)	1.999999935	-100.387274658 Hartree
36	Cl3 Cor(2S)	1.999947249	-10.626958736 Hartree
37	Cl3 Val(3S)	1.924501830	-0.914112887 Hartree
38	Cl3 Ryd(4S)	0.003426306	0.473250571 Hartree
39	Cl3 Ryd(5S)	0.000002224	4.180853667 Hartree
40	Cl3 Cor(2p)	1.999997465	-7.274713848 Hartree
41	Cl3 Val(3p)	1.999055814	-0.354786711 Hartree
42	Cl3 Ryd(4p)	0.000622291	0.447782181 Hartree
43	Cl3 Cor(2p)	1.999968384	-7.286140078 Hartree
44	Cl3 Val(3p)	1.158666682	-0.317306510 Hartree
45	Cl3 Ryd(4p)	0.003586311	0.470370375 Hartree
46	Cl3 Cor(2p)	1.999986580	-7.279161795 Hartree
47	Cl3 Val(3p)	1.665833505	-0.337680940 Hartree
48	Cl3 Ryd(4p)	0.002106152	0.455022955 Hartree
49	Cl3 Ryd(3d)	0.002415387	0.857371154 Hartree
50	Cl3 Ryd(3d)	0.001090511	0.845319105 Hartree
51	Cl3 Ryd(3d)	0.005049523	1.001967135 Hartree
52	Cl3 Ryd(3d)	0.003231401	0.927446106 Hartree
53	Cl3 Ryd(3d)	0.001048885	0.867751844 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(Cl2) 1s(8.89%)p10.21(90.85%)d0.03(0.26%)	1.232002580	-0.443929661 Hartree
2	BD(1)Cl2(O1) 2s(6.30%)p14.73(92.80%)d0.14(0.90%)	0.801548146	-0.296063484 Hartree
3	BD(1)O1(Cl3) 1s(8.89%)p10.21(90.85%)d0.03(0.26%)	1.232002580	-0.443929661 Hartree
4	BD(1)Cl3(O1) 3s(6.30%)p14.73(92.80%)d0.14(0.90%)	0.801548146	-0.296063484 Hartree
5	CR(1)O1 s(100.00%)	1.999956718	-19.190661324 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999935	-100.387274684 Hartree
7	CR(2)Cl2 s(100.00%)p0.00(0.00%)	1.999946996	-10.627067634 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999997465	-7.274713026 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999968061	-7.286114869 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999986496	-7.279176212 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999935	-100.387274684 Hartree
12	CR(2)Cl3 s(100.00%)p0.00(0.00%)	1.999946996	-10.627067633 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999997465	-7.274713026 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999968061	-7.286114869 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999986496	-7.279176212 Hartree
16	LP(1)O1 s(82.32%)p0.21(17.65%)d0.00(0.03%)	1.998364490	-0.879300303 Hartree
17	LP(2)O1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.992875295	-0.385041558 Hartree
18	LP(1)Cl2 s(85.99%)p0.16(14.01%)d0.00(0.00%)	1.999802655	-0.851320039 Hartree
19	LP(2)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999556069	-0.354978398 Hartree
20	LP(3)Cl2 s(8.03%)p11.46(91.96%)d0.00(0.01%)	1.962824280	-0.401378030 Hartree
21	LP(1)Cl3 s(85.99%)p0.16(14.01%)d0.00(0.00%)	1.999802655	-0.851320039 Hartree
22	LP(2)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999556069	-0.354978398 Hartree
23	LP(3)Cl3 s(8.03%)p11.46(91.96%)d0.00(0.01%)	1.962824280	-0.401378030 Hartree
24	RY*(1)O1 s(41.76%)p0.00(0.05%)d1.39(58.19%)	0.001986840	1.395332747 Hartree
25	RY*(2)O1 s(0.00%)p1.00(45.96%)d1.18(54.04%)	0.000663816	1.412823919 Hartree
26	RY*(3)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000590573	1.736343495 Hartree
27	RY*(4)O1 s(0.00%)p1.00(54.37%)d0.84(45.63%)	0.000181850	1.680433236 Hartree
28	RY*(5)O1 s(0.00%)p1.00(7.64%)d12.09(92.36%)	0.000169088	1.657355314 Hartree
29	RY*(6)O1 s(7.90%)p11.60(91.63%)d0.06(0.48%)	0.000113164	1.138272223 Hartree
30	RY*(7)O1 s(0.00%)p1.00(92.45%)d0.08(7.55%)	0.000002108	0.932478973 Hartree
31	RY*(8)O1 s(91.59%)p0.09(7.92%)d0.01(0.50%)	0.000001212	3.014234643 Hartree
32	RY*(9)O1 s(41.84%)p0.01(0.24%)d1.38(57.92%)	0.000007308	2.030668905 Hartree
33	RY*(10)O1 s(16.81%)p0.03(0.49%)d4.92(82.70%)	0.000009510	1.635823184 Hartree
34	RY*(1)Cl2 s(0.00%)p1.00(5.38%)d17.60(94.62%)	0.003609418	0.822737584 Hartree
35	RY*(2)Cl2 s(11.95%)p1.72(20.60%)d5.64(67.45%)	0.002376748	0.812749811 Hartree
36	RY*(3)Cl2 s(3.72%)p13.71(51.00%)d12.17(45.28%)	0.000660479	0.575044743 Hartree
37	RY*(4)Cl2 s(28.87%)p0.59(16.90%)d1.88(54.24%)	0.000223983	0.830930245 Hartree
38	RY*(5)Cl2 s(0.00%)p1.00(3.47%)d27.85(96.53%)	0.000018293	0.817533506 Hartree
39	RY*(6)Cl2 s(99.79%)p0.00(0.00%)d0.00(0.20%)	0.000000284	4.171775702 Hartree
40	RY*(7)Cl2 s(0.00%)p1.00(91.16%)d0.10(8.84%)	0.000000224	0.510392214 Hartree
41	RY*(8)Cl2 s(52.18%)p0.68(35.44%)d0.24(12.38%)	0.000006727	0.433589628 Hartree
42	RY*(9)Cl2 s(3.12%)p23.96(74.71%)d7.11(22.17%)	0.000000942	0.704199837 Hartree
43	RY*(10)Cl2 s(0.06%)p45.82(2.58%)d99.99(97.37%)	0.000009233	0.828132033 Hartree
44	RY*(1)Cl3 s(0.00%)p1.00(5.38%)d17.60(94.62%)	0.003609418	0.822737584 Hartree
45	RY*(2)Cl3 s(11.95%)p1.72(20.60%)d5.64(67.45%)	0.002376748	0.812749811 Hartree
46	RY*(3)Cl3 s(3.72%)p13.71(51.00%)d12.17(45.28%)	0.000660479	0.575044743 Hartree
47	RY*(4)Cl3 s(28.87%)p0.59(16.90%)d1.88(54.24%)	0.000223983	0.830930245 Hartree
48	RY*(5)Cl3 s(0.00%)p1.00(3.47%)d27.85(96.53%)	0.000018293	0.817533506 Hartree
49	RY*(6)Cl3 s(99.79%)p0.00(0.00%)d0.00(0.20%)	0.000000284	4.171775702 Hartree
50	RY*(7)Cl3 s(0.00%)p1.00(91.16%)d0.10(8.84%)	0.000000224	0.510392214 Hartree
51	RY*(8)Cl3 s(52.18%)p0.68(35.44%)d0.24(12.38%)	0.000006727	0.433589628 Hartree
52	RY*(9)Cl3 s(3.12%)p23.96(74.71%)d7.11(22.17%)	0.000000942	0.704199837 Hartree
53	RY*(10)Cl3 s(0.06%)p45.82(2.58%)d99.99(97.37%)	0.000009233	0.828132033 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-Cl2	643, 644	1.996854860	-0.685561764 Hartree
2	BD(1)O1-Cl3	645, 646	1.996854860	-0.685561764 Hartree
3	CR(1)O1	647	1.999956718	-19.190661324 Hartree
4	CR(1)Cl2	648	1.999999935	-100.387274684 Hartree
5	CR(2)Cl2	649	1.999946996	-10.627067634 Hartree
6	CR(3)Cl2	650	1.999997464	-7.274713022 Hartree
7	CR(4)Cl2	651	1.999968061	-7.286114869 Hartree
8	CR(5)Cl2	652	1.999986496	-7.279176212 Hartree
9	CR(1)Cl3	653	1.999999935	-100.387274684 Hartree
10	CR(2)Cl3	654	1.999946996	-10.627067633 Hartree
11	CR(3)Cl3	655	1.999997464	-7.274713022 Hartree
12	CR(4)Cl3	656	1.999968061	-7.286114869 Hartree
13	CR(5)Cl3	657	1.999986496	-7.279176212 Hartree
14	LP(1)O1	658	1.998364490	-0.879300303 Hartree
15	LP(2)O1	659	1.992875295	-0.385041558 Hartree
16	LP(1)Cl2	660	1.999802655	-0.851320039 Hartree
17	LP(2)Cl2	661	1.999556068	-0.354978398 Hartree
18	LP(3)Cl2	662	1.962824280	-0.401378030 Hartree
19	LP(1)Cl3	663	1.999802655	-0.851320039 Hartree
20	LP(2)Cl3	664	1.999556068	-0.354978398 Hartree
21	LP(3)Cl3	665	1.962824280	-0.401378030 Hartree
22	RY*(1)O1	666	0.001986840	1.395332747 Hartree
23	RY*(2)O1	667	0.000663816	1.412823919 Hartree
24	RY*(3)O1	668	0.000590573	1.736343495 Hartree
25	RY*(4)O1	669	0.000181850	1.680433236 Hartree
26	RY*(5)O1	670	0.000169088	1.657355314 Hartree
27	RY*(6)O1	671	0.000113164	1.138272223 Hartree
28	RY*(7)O1	672	0.000002108	0.932478973 Hartree
29	RY*(8)O1	673	0.000001212	3.014234643 Hartree
30	RY*(9)O1	674	0.000007308	2.030668905 Hartree
31	RY*(10)O1	675	0.000009510	1.635823184 Hartree
32	RY*(1)Cl2	676	0.003609418	0.822737584 Hartree
33	RY*(2)Cl2	677	0.002376748	0.812749811 Hartree
34	RY*(3)Cl2	678	0.000660479	0.575044743 Hartree
35	RY*(4)Cl2	679	0.000223983	0.830930245 Hartree
36	RY*(5)Cl2	680	0.000018293	0.817533506 Hartree
37	RY*(6)Cl2	681	0.000000284	4.171775702 Hartree
38	RY*(7)Cl2	682	0.000000224	0.510392214 Hartree
39	RY*(8)Cl2	683	0.000006727	0.433589628 Hartree
40	RY*(9)Cl2	684	0.000000942	0.704199837 Hartree
41	RY*(10)Cl2	685	0.000009233	0.828132033 Hartree
42	RY*(1)Cl3	686	0.003609418	0.822737584 Hartree
43	RY*(2)Cl3	687	0.002376748	0.812749811 Hartree
44	RY*(3)Cl3	688	0.000660479	0.575044743 Hartree
45	RY*(4)Cl3	689	0.000223983	0.830930245 Hartree
46	RY*(5)Cl3	690	0.000018293	0.817533506 Hartree
47	RY*(6)Cl3	691	0.000000284	4.171775702 Hartree
48	RY*(7)Cl3	692	0.000000224	0.510392214 Hartree
49	RY*(8)Cl3	693	0.000006727	0.433589628 Hartree
50	RY*(9)Cl3	694	0.000000942	0.704199837 Hartree
51	RY*(10)Cl3	695	0.000009233	0.828132033 Hartree
52	BD*(1)O1-Cl2		0.036695866	-0.054431380 Hartree
53	BD*(1)O1-Cl3		0.036695866	-0.054431380 Hartree

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BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE

WebMO Job Summary

485862: OCl2, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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