WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	ClH
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-460.795696309 Hartree
Dipole Moment	1.4682 Debye
Server	batch (522409)
CPU time	23.7 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 21
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.55584 Hartree
2	-	2	-9.47371 Hartree
3	-	2	-7.23796 Hartree
4	-	2	-7.22743 Hartree
5	-	2	-7.22743 Hartree
6	-	2	-0.84917 Hartree
7	-	2	-0.47625 Hartree
8	-	2	-0.33147 Hartree
9	-	2	-0.33147 Hartree
10	-	0	0.01005 Hartree
11	-	0	0.36971 Hartree
12	-	0	0.40573 Hartree
13	-	0	0.43660 Hartree
14	-	0	0.43660 Hartree
15	-	0	0.68260 Hartree
16	-	0	0.83361 Hartree
17	-	0	0.83361 Hartree
18	-	0	0.86454 Hartree
19	-	0	0.86454 Hartree
20	-	0	1.17495 Hartree
21	-	0	4.20330 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	H	0.28483
2	Cl	-0.28483

Natural Atomic Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	H1 Val(1s)	0.715121965	-0.094832713 Hartree
2	H1 Ryd(2s)	0.000050947	0.571757104 Hartree
3	Cl2 Cor(1s)	2.000000000	-101.411906350 Hartree
4	Cl2 Cor(2s)	1.999996587	-9.617414323 Hartree
5	Cl2 Val(3s)	1.890315539	-0.755897944 Hartree
6	Cl2 Ryd(4s)	0.002290356	0.424258549 Hartree
7	Cl2 Ryd(5s)	0.000000006	4.194872835 Hartree
8	Cl2 Cor(2p)	1.999999521	-7.227422597 Hartree
9	Cl2 Val(3p)	1.998569064	-0.330774194 Hartree
10	Cl2 Ryd(4p)	0.000664580	0.436437548 Hartree
11	Cl2 Cor(2p)	1.999999521	-7.227422597 Hartree
12	Cl2 Val(3p)	1.998569064	-0.330774194 Hartree
13	Cl2 Ryd(4p)	0.000664580	0.436437548 Hartree
14	Cl2 Cor(2p)	1.999990930	-7.238016894 Hartree
15	Cl2 Val(3p)	1.378565927	-0.298754904 Hartree
16	Cl2 Ryd(4p)	0.004086577	0.464770293 Hartree
17	Cl2 Ryd(3d)	0.000000000	0.864537391 Hartree
18	Cl2 Ryd(3d)	0.000766834	0.833071172 Hartree
19	Cl2 Ryd(3d)	0.000766834	0.833071172 Hartree
20	Cl2 Ryd(3d)	0.000000000	0.864537044 Hartree
21	Cl2 Ryd(3d)	0.009581167	1.014576048 Hartree

Natural Hybrid Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Cl2 s(100.00%)	2.000000000	-101.411906350 Hartree
2	CR(2)Cl2 s(100.00%)	1.999996587	-9.617414323 Hartree
3	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999999521	-7.227422597 Hartree
4	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999999521	-7.227422597 Hartree
5	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999990930	-7.238016894 Hartree
6	LP(1)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	2.000000000	-0.331479988 Hartree
7	LP(2)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	2.000000000	-0.331479988 Hartree
8	LP(3)Cl2 s(84.82%)p0.18(15.17%)d0.00(0.01%)	1.999954138	-0.706682962 Hartree
9	BD(1)H1(Cl2) 1s(100.00%)	0.715121965	-0.094833181 Hartree
10	BD(1)Cl2(H1) 2s(15.27%)p5.50(83.99%)d0.05(0.73%)	1.284878350	-0.327188823 Hartree
11	RY(1)H1 s(100.00%)	0.000050947	0.571757572 Hartree
12	RY(1)Cl2 s(25.75%)p1.77(45.46%)d1.12(28.80%)	0.000007068	0.521772112 Hartree
13	RY(2)Cl2 s(70.52%)p0.41(28.69%)d0.01(0.78%)	0.000000000	0.642168587 Hartree
14	RY(3)Cl2 s(57.54%)p0.31(17.63%)d0.43(24.84%)	0.000000000	2.692067827 Hartree
15	RY(4)Cl2 s(0.00%)p1.00(89.06%)d0.12(10.94%)	0.000000000	0.476327644 Hartree
16	RY(5)Cl2 s(0.00%)p1.00(89.06%)d0.12(10.94%)	0.000000000	0.476327644 Hartree
17	RY(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.864537391 Hartree
18	RY(7)Cl2 s(0.00%)p1.00(10.98%)d8.11(89.02%)	0.000000479	0.793886871 Hartree
19	RY(8)Cl2 s(0.00%)p1.00(10.98%)d8.11(89.02%)	0.000000479	0.793886871 Hartree
20	RY(9)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.864537044 Hartree
21	RY(10)Cl2 s(46.10%)p0.20(9.06%)d0.97(44.84%)	0.000000015	2.221688135 Hartree

Natural Bond Orbitals

Display Range		- / 21
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Cl2	130	2.000000000	-101.411906350 Hartree
2	CR(2)Cl2	131	1.999996587	-9.617414323 Hartree
3	CR(3)Cl2	132	1.999999521	-7.227422597 Hartree
4	CR(4)Cl2	133	1.999999521	-7.227422597 Hartree
5	CR(5)Cl2	134	1.999990930	-7.238016894 Hartree
6	LP(1)Cl2	135	2.000000000	-0.331479988 Hartree
7	LP(2)Cl2	136	2.000000000	-0.331479988 Hartree
8	LP(3)Cl2	137	1.999954138	-0.706682962 Hartree
9	BD(1)H1-Cl2	138, 139	2.000000000	-0.618825701 Hartree
10	BD*(1)H1-Cl2		0.000000315	0.196803697 Hartree
11	RY(1)H1	140	0.000050947	0.571757572 Hartree
12	RY(1)Cl2	141	0.000007068	0.521772112 Hartree
13	RY(2)Cl2	142	0.000000000	0.642168587 Hartree
14	RY(3)Cl2	143	0.000000000	2.692067827 Hartree
15	RY(4)Cl2	144	0.000000000	0.476327644 Hartree
16	RY(5)Cl2	145	0.000000000	0.476327644 Hartree
17	RY(6)Cl2	146	0.000000000	0.864537391 Hartree
18	RY(7)Cl2	147	0.000000479	0.793886871 Hartree
19	RY(8)Cl2	148	0.000000479	0.793886871 Hartree
20	RY(9)Cl2	149	0.000000000	0.864537044 Hartree
21	RY(10)Cl2	150	0.000000015	2.221688135 Hartree

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