WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl₂O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-995.478364438 Hartree
Dipole Moment	0.7547 Debye
Server	batch (294247)
CPU time	1.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	41.8021121	1.39436837000
b	3.4783135	0.11602404954
c	3.2111193	0.10711141039

Partial Charges

Atom	Symbol	Charge
1	O	-0.431052
2	Cl	0.215526
3	Cl	0.215526

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	-19.28948 Hartree
4	B2	2	-9.52427 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	-7.27686 Hartree
10	A2	2	-7.27606 Hartree
11	B1	2	-7.27605 Hartree
12	A1	2	-1.09587 Hartree
13	B2	2	-0.86673 Hartree
14	A1	2	-0.77272 Hartree
15	B2	2	-0.52537 Hartree
16	A1	2	-0.47681 Hartree
17	B1	2	-0.45391 Hartree
18	A2	2	-0.35221 Hartree
19	A1	2	-0.34733 Hartree
20	B2	2	-0.33896 Hartree
21	B1	2	-0.29146 Hartree
22	A1	0	-0.14104 Hartree
23	B2	0	-0.06831 Hartree
24	A1	0	0.28877 Hartree
25	B2	0	0.35990 Hartree
26	A1	0	0.38693 Hartree
27	B2	0	0.39077 Hartree
28	B1	0	0.39824 Hartree
29	A1	0	0.41926 Hartree
30	A2	0	0.45961 Hartree
31	B2	0	0.49006 Hartree
32	A1	0	0.68396 Hartree
33	B1	0	0.69179 Hartree
34	A2	0	0.76246 Hartree
35	B2	0	0.78497 Hartree
36	A1	0	0.82578 Hartree
37	B1	0	0.82692 Hartree
38	A2	0	0.83134 Hartree
39	B2	0	0.83821 Hartree
40	A1	0	0.84625 Hartree
41	B2	0	0.99835 Hartree
42	A1	0	1.00558 Hartree
43	B1	0	1.06602 Hartree
44	B2	0	1.24372 Hartree
45	A1	0	1.36388 Hartree
46	B1	0	1.78187 Hartree
47	A1	0	1.81330 Hartree
48	A2	0	1.81437 Hartree
49	A1	0	2.15538 Hartree
50	B2	0	2.29335 Hartree
51	A1	0	3.50045 Hartree
52	A1	0	4.20641 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	-0.45524
2	Cl	0.22762
3	Cl	0.22762

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999997760	-19.289429129 Hartree
2	O1 Val(2s)	1.871069289	-0.918962910 Hartree
3	O1 Ryd(3s)	0.001169655	1.347065491 Hartree
4	O1 Ryd(4s)	0.000012730	3.344347648 Hartree
5	O1 Val(2p)	1.990914689	-0.383528701 Hartree
6	O1 Ryd(3p)	0.000024435	0.868238177 Hartree
7	O1 Val(2p)	1.176050162	-0.366853764 Hartree
8	O1 Ryd(3p)	0.000474973	1.083276742 Hartree
9	O1 Val(2p)	1.402039579	-0.373466950 Hartree
10	O1 Ryd(3p)	0.000450716	0.915111862 Hartree
11	O1 Ryd(3d)	0.000620736	1.717762093 Hartree
12	O1 Ryd(3d)	0.002108915	1.721073799 Hartree
13	O1 Ryd(3d)	0.005693037	1.932073335 Hartree
14	O1 Ryd(3d)	0.002315579	1.838290926 Hartree
15	O1 Ryd(3d)	0.002298190	1.706767556 Hartree
16	Cl2 Cor(1s)	1.999999989	-101.582786596 Hartree
17	Cl2 Cor(2s)	1.999996211	-9.553085014 Hartree
18	Cl2 Val(3s)	1.925423733	-0.801359311 Hartree
19	Cl2 Ryd(4s)	0.004777239	0.408739926 Hartree
20	Cl2 Ryd(5s)	0.000001492	4.206912354 Hartree
21	Cl2 Cor(2p)	1.999998874	-7.276008865 Hartree
22	Cl2 Val(3p)	1.998953407	-0.353570538 Hartree
23	Cl2 Ryd(4p)	0.000944781	0.441815235 Hartree
24	Cl2 Cor(2p)	1.999990096	-7.288508203 Hartree
25	Cl2 Val(3p)	1.159335716	-0.313074146 Hartree
26	Cl2 Ryd(4p)	0.004240055	0.459029233 Hartree
27	Cl2 Cor(2p)	1.999995569	-7.280948048 Hartree
28	Cl2 Val(3p)	1.665529485	-0.335132689 Hartree
29	Cl2 Ryd(4p)	0.002781913	0.441184746 Hartree
30	Cl2 Ryd(3d)	0.002245428	0.867396287 Hartree
31	Cl2 Ryd(3d)	0.001023122	0.850058315 Hartree
32	Cl2 Ryd(3d)	0.003673940	1.078393733 Hartree
33	Cl2 Ryd(3d)	0.002502655	0.978638599 Hartree
34	Cl2 Ryd(3d)	0.000966071	0.875816860 Hartree
35	Cl3 Cor(1s)	1.999999989	-101.582786596 Hartree
36	Cl3 Cor(2s)	1.999996211	-9.553085014 Hartree
37	Cl3 Val(3s)	1.925423733	-0.801359311 Hartree
38	Cl3 Ryd(4s)	0.004777239	0.408739926 Hartree
39	Cl3 Ryd(5s)	0.000001492	4.206912354 Hartree
40	Cl3 Cor(2p)	1.999998874	-7.276008865 Hartree
41	Cl3 Val(3p)	1.998953407	-0.353570538 Hartree
42	Cl3 Ryd(4p)	0.000944781	0.441815235 Hartree
43	Cl3 Cor(2p)	1.999990096	-7.288508203 Hartree
44	Cl3 Val(3p)	1.159335716	-0.313074146 Hartree
45	Cl3 Ryd(4p)	0.004240055	0.459029233 Hartree
46	Cl3 Cor(2p)	1.999995569	-7.280948048 Hartree
47	Cl3 Val(3p)	1.665529485	-0.335132689 Hartree
48	Cl3 Ryd(4p)	0.002781913	0.441184746 Hartree
49	Cl3 Ryd(3d)	0.002245428	0.867396287 Hartree
50	Cl3 Ryd(3d)	0.001023122	0.850058315 Hartree
51	Cl3 Ryd(3d)	0.003673940	1.078393733 Hartree
52	Cl3 Ryd(3d)	0.002502655	0.978638599 Hartree
53	Cl3 Ryd(3d)	0.000966071	0.875816860 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999997760	-19.289429129 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999989	-101.582786596 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996211	-9.553085014 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998874	-7.276008865 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999990096	-7.288508203 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999995569	-7.280948048 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999989	-101.582786596 Hartree
8	CR(2)Cl3 s(100.00%)	1.999996211	-9.553085014 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999998874	-7.276008865 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999990096	-7.288508203 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999995569	-7.280948048 Hartree
12	LP(1)O1 s(82.43%)p0.21(17.54%)d0.00(0.04%)	1.998445788	-0.805601649 Hartree
13	LP(2)O1 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.992881236	-0.384964779 Hartree
14	LP(1)Cl2 s(86.19%)p0.16(13.81%)d0.00(0.00%)	1.999816416	-0.753799487 Hartree
15	LP(2)Cl2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999543276	-0.353778845 Hartree
16	LP(3)Cl2 s(7.89%)p11.67(92.10%)d0.00(0.01%)	1.962968783	-0.390588941 Hartree
17	LP(1)Cl3 s(86.19%)p0.16(13.81%)d0.00(0.00%)	1.999816416	-0.753799487 Hartree
18	LP(2)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999543276	-0.353778845 Hartree
19	LP(3)Cl3 s(7.89%)p11.67(92.10%)d0.00(0.01%)	1.962968783	-0.390588941 Hartree
20	BD(1)O1(Cl2) 1s(8.77%)p10.36(90.89%)d0.04(0.34%)	1.230186138	-0.425693465 Hartree
21	BD(1)Cl2(O1) 2s(6.41%)p14.49(92.92%)d0.10(0.67%)	0.803357728	-0.285423735 Hartree
22	BD(1)O1(Cl3) 1s(8.77%)p10.36(90.89%)d0.04(0.34%)	1.230186138	-0.425693465 Hartree
23	BD(1)Cl3(O1) 3s(6.41%)p14.49(92.92%)d0.10(0.67%)	0.803357728	-0.285423735 Hartree
24	RY(1)O1 s(32.86%)p0.00(0.03%)d2.04(67.10%)	0.001845725	1.430664380 Hartree
25	RY(2)O1 s(0.00%)p1.00(32.18%)d2.11(67.82%)	0.000626165	1.479926366 Hartree
26	RY(3)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000620736	1.717762093 Hartree
27	RY(4)O1 s(0.00%)p1.00(68.30%)d0.46(31.70%)	0.000171866	1.533044254 Hartree
28	RY(5)O1 s(0.00%)p1.00(4.01%)d23.93(95.99%)	0.000166498	1.682596447 Hartree
29	RY(6)O1 s(7.64%)p11.67(89.13%)d0.42(3.23%)	0.000105788	1.034378274 Hartree
30	RY(7)O1 s(55.42%)p0.06(3.60%)d0.74(40.98%)	0.000005862	1.971989699 Hartree
31	RY(8)O1 s(16.16%)p0.39(6.35%)d4.79(77.49%)	0.000000078	1.561388086 Hartree
32	RY(9)O1 s(87.94%)p0.01(1.10%)d0.12(10.96%)	0.000000361	3.153247457 Hartree
33	RY(10)O1 s(0.00%)p1.00(96.09%)d0.04(3.91%)	0.000000304	0.908151608 Hartree
34	RY(1)Cl2 s(0.00%)p1.00(11.43%)d7.75(88.57%)	0.003602512	0.804144637 Hartree
35	RY(2)Cl2 s(8.72%)p3.44(29.99%)d7.03(61.29%)	0.002270183	0.739041060 Hartree
36	RY(3)Cl2 s(3.54%)p14.84(52.49%)d12.43(43.97%)	0.000636405	0.646574259 Hartree
37	RY(4)Cl2 s(18.47%)p1.62(29.96%)d2.79(51.57%)	0.000167675	0.756494858 Hartree
38	RY(5)Cl2 s(0.00%)p1.00(11.10%)d8.01(88.90%)	0.000020435	0.791740566 Hartree
39	RY(6)Cl2 s(21.00%)p0.68(14.29%)d3.08(64.71%)	0.000014259	0.716715369 Hartree
40	RY(7)Cl2 s(53.43%)p0.39(20.69%)d0.48(25.88%)	0.000000027	1.921527576 Hartree
41	RY(8)Cl2 s(21.23%)p2.23(47.26%)d1.48(31.51%)	0.000000743	0.903442776 Hartree
42	RY(9)Cl2 s(73.12%)p0.09(6.50%)d0.28(20.39%)	0.000000080	2.745165570 Hartree
43	RY(10)Cl2 s(0.00%)p1.00(77.47%)d0.29(22.53%)	0.000000516	0.563592942 Hartree
44	RY(1)Cl3 s(0.00%)p1.00(11.43%)d7.75(88.57%)	0.003602512	0.804144637 Hartree
45	RY(2)Cl3 s(8.72%)p3.44(29.99%)d7.03(61.29%)	0.002270183	0.739041060 Hartree
46	RY(3)Cl3 s(3.54%)p14.84(52.49%)d12.43(43.97%)	0.000636405	0.646574259 Hartree
47	RY(4)Cl3 s(18.47%)p1.62(29.96%)d2.79(51.57%)	0.000167675	0.756494858 Hartree
48	RY(5)Cl3 s(0.00%)p1.00(11.10%)d8.01(88.90%)	0.000020435	0.791740566 Hartree
49	RY(6)Cl3 s(21.00%)p0.68(14.29%)d3.08(64.71%)	0.000014259	0.716715369 Hartree
50	RY(7)Cl3 s(53.43%)p0.39(20.69%)d0.48(25.88%)	0.000000027	1.921527710 Hartree
51	RY(8)Cl3 s(21.23%)p2.23(47.26%)d1.48(31.51%)	0.000000743	0.903442778 Hartree
52	RY(9)Cl3 s(73.12%)p0.09(6.50%)d0.28(20.39%)	0.000000080	2.745165434 Hartree
53	RY(10)Cl3 s(0.00%)p1.00(77.47%)d0.29(22.53%)	0.000000516	0.563592942 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	270	1.999997760	-19.289429129 Hartree
2	CR(1)Cl2	271	1.999999989	-101.582786596 Hartree
3	CR(2)Cl2	272	1.999996211	-9.553085014 Hartree
4	CR(3)Cl2	273	1.999998874	-7.276008865 Hartree
5	CR(4)Cl2	274	1.999990096	-7.288508203 Hartree
6	CR(5)Cl2	275	1.999995569	-7.280948048 Hartree
7	CR(1)Cl3	276	1.999999989	-101.582786596 Hartree
8	CR(2)Cl3	277	1.999996211	-9.553085014 Hartree
9	CR(3)Cl3	278	1.999998874	-7.276008865 Hartree
10	CR(4)Cl3	279	1.999990096	-7.288508203 Hartree
11	CR(5)Cl3	280	1.999995569	-7.280948048 Hartree
12	LP(1)O1	281	1.998445788	-0.805601649 Hartree
13	LP(2)O1	282	1.992881236	-0.384964779 Hartree
14	LP(1)Cl2	283	1.999816416	-0.753799487 Hartree
15	LP(2)Cl2	284	1.999543276	-0.353778845 Hartree
16	LP(3)Cl2	285	1.962968783	-0.390588941 Hartree
17	LP(1)Cl3	286	1.999816416	-0.753799487 Hartree
18	LP(2)Cl3	287	1.999543276	-0.353778845 Hartree
19	LP(3)Cl3	288	1.962968783	-0.390588941 Hartree
20	BD(1)O1-Cl2	289, 290	1.996927933	-0.656719952 Hartree
21	BD(1)O1-Cl3	291, 292	1.996927933	-0.656719952 Hartree
22	BD*(1)O1-Cl2		0.036615933	-0.054397248 Hartree
23	BD*(1)O1-Cl3		0.036615933	-0.054397248 Hartree
24	RY(1)O1	293	0.001845725	1.430664380 Hartree
25	RY(2)O1	294	0.000626165	1.479926366 Hartree
26	RY(3)O1	295	0.000620736	1.717762093 Hartree
27	RY(4)O1	296	0.000171866	1.533044254 Hartree
28	RY(5)O1	297	0.000166498	1.682596447 Hartree
29	RY(6)O1	298	0.000105788	1.034378274 Hartree
30	RY(7)O1	299	0.000005862	1.971989699 Hartree
31	RY(8)O1	300	0.000000078	1.561388086 Hartree
32	RY(9)O1	301	0.000000361	3.153247457 Hartree
33	RY(10)O1	302	0.000000304	0.908151608 Hartree
34	RY(1)Cl2	303	0.003602512	0.804144637 Hartree
35	RY(2)Cl2	304	0.002270183	0.739041060 Hartree
36	RY(3)Cl2	305	0.000636405	0.646574259 Hartree
37	RY(4)Cl2	306	0.000167675	0.756494858 Hartree
38	RY(5)Cl2	307	0.000020435	0.791740566 Hartree
39	RY(6)Cl2	308	0.000014259	0.716715369 Hartree
40	RY(7)Cl2	309	0.000000027	1.921527576 Hartree
41	RY(8)Cl2	310	0.000000743	0.903442776 Hartree
42	RY(9)Cl2	311	0.000000080	2.745165570 Hartree
43	RY(10)Cl2	312	0.000000516	0.563592942 Hartree
44	RY(1)Cl3	313	0.003602512	0.804144637 Hartree
45	RY(2)Cl3	314	0.002270183	0.739041060 Hartree
46	RY(3)Cl3	315	0.000636405	0.646574259 Hartree
47	RY(4)Cl3	316	0.000167675	0.756494858 Hartree
48	RY(5)Cl3	317	0.000020435	0.791740566 Hartree
49	RY(6)Cl3	318	0.000014259	0.716715369 Hartree
50	RY(7)Cl3	319	0.000000027	1.921527710 Hartree
51	RY(8)Cl3	320	0.000000743	0.903442778 Hartree
52	RY(9)Cl3	321	0.000000080	2.745165434 Hartree
53	RY(10)Cl3	322	0.000000516	0.563592942 Hartree

Quote

IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.

WebMO Job Summary

286477: OCl2, 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

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