WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalDispersion=GD3BJ
Method	B3LYP
Stoichiometry	H2
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-1.001247151 Hartree
Dipole Moment	0.0000 Debye
Server	class (397094)
CPU time	62.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	H	-0.000000
2	H	-0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	SGG	2	-	-0.30713
2	SGU	0	-	-0.16525
3	SGG	0	-	0.27551
4	SGU	0	-	0.27758
5	SGG	0	-	1.15897
6	PIU	0	-	1.27307
7	PIU	0	-	1.27307
8	PIG	0	-	1.30988
9	PIG	0	-	1.30988
10	SGU	0	-	1.47945
11	SGG	0	-	2.12775
12	SGU	0	-	2.29265
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	H	-0.00000
2	H	-0.00000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	H1 Val(1S)	0.999874644	-	-0.234465309
2	H1 Ryd(2S)	-0.000000000	-	0.345947276
3	H1 Ryd(3S)	0.000000000	-	2.133976582
4	H1 Ryd(2p)	0.000000000	-	1.291472680
5	H1 Ryd(2p)	0.000000000	-	1.291472680
6	H1 Ryd(2p)	0.000125356	-	1.324297271
7	H2 Val(1S)	0.999874644	-	-0.234465309
8	H2 Ryd(2S)	0.000000000	-	0.345947276
9	H2 Ryd(3S)	-0.000000000	-	2.133976582
10	H2 Ryd(2p)	0.000000000	-	1.291472680
11	H2 Ryd(2p)	0.000000000	-	1.291472680
12	H2 Ryd(2p)	0.000125356	-	1.324297271

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1(H2) 1s(99.99%)p0.00(0.01%)	1.000000000	-	-0.234154452
2	BD(1)H2(H1) 2s(99.99%)p0.00(0.01%)	1.000000000	-	-0.234154452
3	RY*(1)H1 s(100.00%)	-0.000000000	-	0.345947276
4	RY*(2)H1 s(100.00%)	-0.000000000	-	2.133976582
5	RY*(3)H1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.291472680
6	RY*(4)H1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.291472680
7	RY*(5)H1 s(0.01%)p99.99(99.99%)	0.000000000	-	1.323986414
8	RY*(1)H2 s(100.00%)	0.000000000	-	0.345947276
9	RY*(2)H2 s(100.00%)	0.000000000	-	2.133976582
10	RY*(3)H2 s(0.00%)p1.00(100.00%)	0.000000000	-	1.291472680
11	RY*(4)H2 s(0.00%)p1.00(100.00%)	0.000000000	-	1.291472680
12	RY*(5)H2 s(0.01%)p99.99(99.99%)	-0.000000000	-	1.323986414

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)H1-H2	136, 137	1.999999999	-	-0.307131258
2	RY*(1)H1	138	-0.000000000	-	0.345947276
3	RY*(2)H1	139	-0.000000000	-	2.133976582
4	RY*(3)H1	140	0.000000000	-	1.291472680
5	RY*(4)H1	141	0.000000000	-	1.291472680
6	RY*(5)H1	142	0.000000000	-	1.323986414
7	RY*(1)H2	143	0.000000000	-	0.345947276
8	RY*(2)H2	144	0.000000000	-	2.133976582
9	RY*(3)H2	145	0.000000000	-	1.291472680
10	RY*(4)H2	146	0.000000000	-	1.291472680
11	RY*(5)H2	147	-0.000000000	-	1.323986414
12	BD*(1)H1-H2		0.000000000	-	-0.161177646

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