WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH2Cl2
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-959.696347029 Hartree
Dipole Moment	1.8525 Debye
Server	batch (498887)
CPU time	3.4 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-101.55845 Hartree
2	A1	2	-101.55844 Hartree
3	A1	2	-10.31471 Hartree
4	B2	2	-9.47522 Hartree
5	A1	2	-9.47520 Hartree
6	A1	2	-7.23959 Hartree
7	B2	2	-7.23957 Hartree
8	B2	2	-7.22923 Hartree
9	A1	2	-7.22923 Hartree
10	A2	2	-7.22878 Hartree
11	B1	2	-7.22877 Hartree
12	A1	2	-0.90538 Hartree
13	B2	2	-0.83021 Hartree
14	A1	2	-0.67266 Hartree
15	B1	2	-0.50279 Hartree
16	A1	2	-0.46474 Hartree
17	B2	2	-0.44883 Hartree
18	A1	2	-0.33282 Hartree
19	A2	2	-0.32936 Hartree
20	B2	2	-0.31407 Hartree
21	B1	2	-0.30967 Hartree
22	A1	0	-0.01600 Hartree
23	B2	0	0.02851 Hartree
24	A1	0	0.09225 Hartree
25	B1	0	0.11570 Hartree
26	A1	0	0.34177 Hartree
27	B2	0	0.38592 Hartree
28	B2	0	0.41544 Hartree
29	A1	0	0.41590 Hartree
30	B1	0	0.42534 Hartree
31	A1	0	0.45736 Hartree
32	A2	0	0.47123 Hartree
33	A1	0	0.50317 Hartree
34	B2	0	0.50860 Hartree
35	B1	0	0.51693 Hartree
36	B2	0	0.61573 Hartree
37	A2	0	0.79019 Hartree
38	B1	0	0.80352 Hartree
39	A1	0	0.81825 Hartree
40	A2	0	0.86178 Hartree
41	A1	0	0.86224 Hartree
42	B2	0	0.86525 Hartree
43	B1	0	0.88260 Hartree
44	A1	0	0.89775 Hartree
45	B2	0	0.94982 Hartree
46	A1	0	1.01489 Hartree
47	B2	0	1.03997 Hartree
48	B1	0	1.10861 Hartree
49	A1	0	1.30863 Hartree
50	A2	0	1.68180 Hartree
51	A1	0	1.71235 Hartree
52	B2	0	2.09407 Hartree
53	A1	0	2.11798 Hartree
54	B1	0	2.18647 Hartree
55	A1	0	4.01008 Hartree
56	B2	0	4.25924 Hartree
57	A1	0	4.29460 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46965
2	Cl	-0.02840
3	Cl	-0.02840
4	H	0.26323
5	H	0.26323

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999282898	-10.226495581 Hartree
2	C1 Val(2S)	1.195329516	-0.422858366 Hartree
3	C1 Ryd(3S)	0.000671362	1.129387758 Hartree
4	C1 Ryd(4S)	0.000056500	3.977349199 Hartree
5	C1 Val(2p)	1.308416869	-0.171271482 Hartree
6	C1 Ryd(3p)	0.002075600	0.599848325 Hartree
7	C1 Val(2p)	0.887604812	-0.235054348 Hartree
8	C1 Ryd(3p)	0.004482554	0.573787121 Hartree
9	C1 Val(2p)	1.060493087	-0.204064173 Hartree
10	C1 Ryd(3p)	0.002666489	0.560989905 Hartree
11	C1 Ryd(3d)	0.001129868	1.609582618 Hartree
12	C1 Ryd(3d)	0.001582929	2.112393592 Hartree
13	C1 Ryd(3d)	0.002674551	1.922043570 Hartree
14	C1 Ryd(3d)	0.002175424	2.014119000 Hartree
15	C1 Ryd(3d)	0.001003665	1.618698908 Hartree
16	Cl2 Cor(1S)	1.999999927	-100.311778632 Hartree
17	Cl2 Cor(2S)	1.999803140	-10.442987318 Hartree
18	Cl2 Val(3S)	1.861359358	-0.988608714 Hartree
19	Cl2 Ryd(4S)	0.003732989	0.507768178 Hartree
20	Cl2 Ryd(5S)	0.000009430	4.208587455 Hartree
21	Cl2 Cor(2p)	1.999992926	-7.224832808 Hartree
22	Cl2 Val(3p)	1.979477745	-0.328151943 Hartree
23	Cl2 Ryd(4p)	0.001999942	0.463486495 Hartree
24	Cl2 Cor(2p)	1.999938605	-7.231448285 Hartree
25	Cl2 Val(3p)	1.427316871	-0.298195652 Hartree
26	Cl2 Ryd(4p)	0.003900751	0.456910900 Hartree
27	Cl2 Cor(2p)	1.999973124	-7.227710148 Hartree
28	Cl2 Val(3p)	1.740221111	-0.314197773 Hartree
29	Cl2 Ryd(4p)	0.002370731	0.460885774 Hartree
30	Cl2 Ryd(3d)	0.000912333	0.915681947 Hartree
31	Cl2 Ryd(3d)	0.000568702	0.880470452 Hartree
32	Cl2 Ryd(3d)	0.003654433	1.034952265 Hartree
33	Cl2 Ryd(3d)	0.002298755	0.966014969 Hartree
34	Cl2 Ryd(3d)	0.000873831	0.904286934 Hartree
35	Cl3 Cor(1S)	1.999999927	-100.311778632 Hartree
36	Cl3 Cor(2S)	1.999803140	-10.442987318 Hartree
37	Cl3 Val(3S)	1.861359358	-0.988608714 Hartree
38	Cl3 Ryd(4S)	0.003732989	0.507768178 Hartree
39	Cl3 Ryd(5S)	0.000009430	4.208587455 Hartree
40	Cl3 Cor(2p)	1.999992926	-7.224832808 Hartree
41	Cl3 Val(3p)	1.979477745	-0.328151943 Hartree
42	Cl3 Ryd(4p)	0.001999942	0.463486495 Hartree
43	Cl3 Cor(2p)	1.999938605	-7.231448285 Hartree
44	Cl3 Val(3p)	1.427316871	-0.298195652 Hartree
45	Cl3 Ryd(4p)	0.003900751	0.456910900 Hartree
46	Cl3 Cor(2p)	1.999973124	-7.227710148 Hartree
47	Cl3 Val(3p)	1.740221111	-0.314197773 Hartree
48	Cl3 Ryd(4p)	0.002370731	0.460885774 Hartree
49	Cl3 Ryd(3d)	0.000912333	0.915681947 Hartree
50	Cl3 Ryd(3d)	0.000568702	0.880470452 Hartree
51	Cl3 Ryd(3d)	0.003654433	1.034952265 Hartree
52	Cl3 Ryd(3d)	0.002298755	0.966014969 Hartree
53	Cl3 Ryd(3d)	0.000873831	0.904286934 Hartree
54	H4 Val(1S)	0.734400334	0.063947717 Hartree
55	H4 Ryd(2S)	0.002371900	0.550800117 Hartree
56	H5 Val(1S)	0.734400334	0.063947717 Hartree
57	H5 Ryd(2S)	0.002371900	0.550800117 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(Cl2) 1s(20.74%)p3.81(79.07%)d0.01(0.18%)	0.943722769	-0.287036676 Hartree
2	BD(1)Cl2(C1) 2s(15.10%)p5.59(84.42%)d0.03(0.48%)	1.096526395	-0.327500855 Hartree
3	BD(1)C1(Cl3) 1s(20.74%)p3.81(79.07%)d0.01(0.18%)	0.943722769	-0.287036676 Hartree
4	BD(1)Cl3(C1) 3s(15.10%)p5.59(84.42%)d0.03(0.48%)	1.096526395	-0.327500855 Hartree
5	BD(1)C1(H4) 1s(29.26%)p2.42(70.67%)d0.00(0.07%)	1.284326961	-0.218587112 Hartree
6	BD(1)H4(C1) 4s(100.00%)	0.734362861	0.068230955 Hartree
7	BD(1)C1(H5) 1s(29.26%)p2.42(70.67%)d0.00(0.07%)	1.284326961	-0.218587112 Hartree
8	BD(1)H5(C1) 5s(100.00%)	0.734362861	0.068230955 Hartree
9	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999277378	-10.226124317 Hartree
10	CR(1)Cl2 s(100.00%)	1.999999927	-100.311780327 Hartree
11	CR(2)Cl2 s(100.00%)p0.00(0.00%)	1.999802546	-10.443532269 Hartree
12	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999992918	-7.224842979 Hartree
13	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999938443	-7.231409230 Hartree
14	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999973052	-7.227722431 Hartree
15	CR(1)Cl3 s(100.00%)	1.999999927	-100.311780327 Hartree
16	CR(2)Cl3 s(100.00%)p0.00(0.00%)	1.999802546	-10.443532269 Hartree
17	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999992918	-7.224842979 Hartree
18	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999938443	-7.231409230 Hartree
19	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999973052	-7.227722431 Hartree
20	LP(1)Cl2 s(83.43%)p0.20(16.56%)d0.00(0.01%)	1.996245526	-0.914616209 Hartree
21	LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.980577437	-0.328364924 Hartree
22	LP(3)Cl2 s(1.72%)p57.15(98.25%)d0.02(0.03%)	1.949717691	-0.339794545 Hartree
23	LP(1)Cl3 s(83.43%)p0.20(16.56%)d0.00(0.01%)	1.996245526	-0.914616209 Hartree
24	LP(2)Cl3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.980577437	-0.328364924 Hartree
25	LP(3)Cl3 s(1.72%)p57.15(98.25%)d0.02(0.03%)	1.949717691	-0.339794545 Hartree
26	RY*(1)C1 s(0.00%)p1.00(90.89%)d0.10(9.11%)	0.004938171	0.619260672 Hartree
27	RY*(2)C1 s(5.51%)p11.41(62.88%)d5.73(31.60%)	0.004124801	0.947570353 Hartree
28	RY*(3)C1 s(0.00%)p1.00(74.44%)d0.34(25.56%)	0.002741387	0.893635727 Hartree
29	RY*(4)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001129868	1.609582618 Hartree
30	RY*(5)C1 s(39.68%)p0.26(10.41%)d1.26(49.91%)	0.000883314	1.417317726 Hartree
31	RY*(6)C1 s(0.00%)p1.00(9.36%)d9.68(90.64%)	0.000436555	1.868316729 Hartree
32	RY*(7)C1 s(0.00%)p1.00(25.64%)d2.90(74.36%)	0.000002663	1.812785419 Hartree
33	RY*(8)C1 s(51.31%)p0.48(24.71%)d0.47(23.98%)	0.000002059	1.203224677 Hartree
34	RY*(9)C1 s(98.65%)p0.00(0.13%)d0.01(1.22%)	0.000000601	4.018921094 Hartree
35	RY*(10)C1 s(4.83%)p0.42(2.05%)d19.26(93.11%)	0.000009865	1.705212924 Hartree
36	RY*(1)Cl2 s(0.00%)p1.00(55.84%)d0.79(44.16%)	0.002322307	0.609823883 Hartree
37	RY*(2)Cl2 s(11.40%)p4.93(56.25%)d2.84(32.35%)	0.002190675	0.585203709 Hartree
38	RY*(3)Cl2 s(29.17%)p2.05(59.77%)d0.38(11.05%)	0.000952934	0.490017494 Hartree
39	RY*(4)Cl2 s(6.26%)p4.53(28.37%)d10.43(65.36%)	0.000079690	0.858720230 Hartree
40	RY*(5)Cl2 s(0.00%)p1.00(29.72%)d2.36(70.28%)	0.000058917	0.799756865 Hartree
41	RY*(6)Cl2 s(18.45%)p0.10(1.93%)d4.31(79.61%)	0.000024125	1.049355777 Hartree
42	RY*(7)Cl2 s(97.90%)p0.01(0.75%)d0.01(1.36%)	0.000000181	4.154205762 Hartree
43	RY*(8)Cl2 s(33.64%)p1.48(49.67%)d0.50(16.69%)	0.000001019	0.514036102 Hartree
44	RY*(9)Cl2 s(0.00%)p1.00(14.46%)d5.92(85.54%)	0.000000069	0.850281299 Hartree
45	RY*(10)Cl2 s(2.92%)p1.38(4.03%)d31.85(93.05%)	0.000000853	0.869296746 Hartree
46	RY*(1)Cl3 s(0.00%)p1.00(55.84%)d0.79(44.16%)	0.002322307	0.609823883 Hartree
47	RY*(2)Cl3 s(11.40%)p4.93(56.25%)d2.84(32.35%)	0.002190675	0.585203709 Hartree
48	RY*(3)Cl3 s(29.17%)p2.05(59.77%)d0.38(11.05%)	0.000952934	0.490017494 Hartree
49	RY*(4)Cl3 s(6.26%)p4.53(28.37%)d10.43(65.36%)	0.000079690	0.858720230 Hartree
50	RY*(5)Cl3 s(0.00%)p1.00(29.72%)d2.36(70.28%)	0.000058917	0.799756865 Hartree
51	RY*(6)Cl3 s(18.45%)p0.10(1.93%)d4.31(79.61%)	0.000024125	1.049355777 Hartree
52	RY*(7)Cl3 s(97.90%)p0.01(0.75%)d0.01(1.36%)	0.000000181	4.154205762 Hartree
53	RY*(8)Cl3 s(33.64%)p1.48(49.67%)d0.50(16.69%)	0.000001019	0.514036102 Hartree
54	RY*(9)Cl3 s(0.00%)p1.00(14.46%)d5.92(85.54%)	0.000000069	0.850281299 Hartree
55	RY*(10)Cl3 s(2.92%)p1.38(4.03%)d31.85(93.05%)	0.000000853	0.869296746 Hartree
56	RY*(1)H4 s(100.00%)	0.002409373	0.546516880 Hartree
57	RY*(1)H5 s(100.00%)	0.002409373	0.546516880 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-Cl2	245, 246	1.995671935	-0.695759805 Hartree
2	BD(1)C1-Cl3	247, 248	1.995671935	-0.695759805 Hartree
3	BD(1)C1-H4	249, 250	1.995677902	-0.585608513 Hartree
4	BD(1)C1-H5	251, 252	1.995677902	-0.585608513 Hartree
5	CR(1)C1	253	1.999277378	-10.226124317 Hartree
6	CR(1)Cl2	254	1.999999927	-100.311780327 Hartree
7	CR(2)Cl2	255	1.999802545	-10.443532263 Hartree
8	CR(3)Cl2	256	1.999992917	-7.224842975 Hartree
9	CR(4)Cl2	257	1.999938443	-7.231409230 Hartree
10	CR(5)Cl2	258	1.999973052	-7.227722431 Hartree
11	CR(1)Cl3	259	1.999999927	-100.311780327 Hartree
12	CR(2)Cl3	260	1.999802545	-10.443532263 Hartree
13	CR(3)Cl3	261	1.999992917	-7.224842975 Hartree
14	CR(4)Cl3	262	1.999938443	-7.231409230 Hartree
15	CR(5)Cl3	263	1.999973052	-7.227722431 Hartree
16	LP(1)Cl2	264	1.996245525	-0.914616209 Hartree
17	LP(2)Cl2	265	1.980577436	-0.328364923 Hartree
18	LP(3)Cl2	266	1.949717691	-0.339794545 Hartree
19	LP(1)Cl3	267	1.996245525	-0.914616209 Hartree
20	LP(2)Cl3	268	1.980577436	-0.328364923 Hartree
21	LP(3)Cl3	269	1.949717691	-0.339794545 Hartree
22	RY*(1)C1	270	0.004938171	0.619260672 Hartree
23	RY*(2)C1	271	0.004124801	0.947570353 Hartree
24	RY*(3)C1	272	0.002741387	0.893635727 Hartree
25	RY*(4)C1	273	0.001129868	1.609582618 Hartree
26	RY*(5)C1	274	0.000883314	1.417317726 Hartree
27	RY*(6)C1	275	0.000436555	1.868316729 Hartree
28	RY*(7)C1	276	0.000002663	1.812785419 Hartree
29	RY*(8)C1	277	0.000002059	1.203224677 Hartree
30	RY*(9)C1	278	0.000000601	4.018921094 Hartree
31	RY*(10)C1	279	0.000009865	1.705212924 Hartree
32	RY*(1)Cl2	280	0.002322307	0.609823883 Hartree
33	RY*(2)Cl2	281	0.002190675	0.585203709 Hartree
34	RY*(3)Cl2	282	0.000952934	0.490017494 Hartree
35	RY*(4)Cl2	283	0.000079690	0.858720230 Hartree
36	RY*(5)Cl2	284	0.000058917	0.799756865 Hartree
37	RY*(6)Cl2	285	0.000024125	1.049355777 Hartree
38	RY*(7)Cl2	286	0.000000181	4.154205762 Hartree
39	RY*(8)Cl2	287	0.000001019	0.514036102 Hartree
40	RY*(9)Cl2	288	0.000000069	0.850281299 Hartree
41	RY*(10)Cl2	289	0.000000853	0.869296746 Hartree
42	RY*(1)Cl3	290	0.002322307	0.609823883 Hartree
43	RY*(2)Cl3	291	0.002190675	0.585203709 Hartree
44	RY*(3)Cl3	292	0.000952934	0.490017494 Hartree
45	RY*(4)Cl3	293	0.000079690	0.858720230 Hartree
46	RY*(5)Cl3	294	0.000058917	0.799756865 Hartree
47	RY*(6)Cl3	295	0.000024125	1.049355777 Hartree
48	RY*(7)Cl3	296	0.000000181	4.154205762 Hartree
49	RY*(8)Cl3	297	0.000001019	0.514036102 Hartree
50	RY*(9)Cl3	298	0.000000069	0.850281299 Hartree
51	RY*(10)Cl3	299	0.000000853	0.869296746 Hartree
52	RY*(1)H4	300	0.002409373	0.546516880 Hartree
53	RY*(1)H5	301	0.002409373	0.546516880 Hartree
54	BD*(1)C1-Cl2		0.044577228	0.081222274 Hartree
55	BD*(1)C1-Cl3		0.044577228	0.081222274 Hartree
56	BD*(1)C1-H4		0.023011920	0.435252356 Hartree
57	BD*(1)C1-H5		0.023011920	0.435252356 Hartree

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