WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	He
Symmetry	OH
Basis	6-311+G(2d,p)
RB3LYP Energy	-2.91302785869 Hartree
Dipole Moment	0.0000 Debye
Server	class (33744)
CPU time	1.5 sec

Partial Charges

Atom	Symbol	Charge
1	He	0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	2	α	-0.65806
2	A1G	0	α	0.63639
3	T1U	0	α	1.23929
4	T1U	0	α	1.23929
5	T1U	0	α	1.23929
6	A1G	0	α	5.73954
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	He	0.00000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	He1 Val(1S)	2.000000000	-	-0.658064030
2	He1 Ryd(2S)	-0.000000000	-	0.647140300
3	He1 Ryd(3S)	-0.000000000	-	5.728787762
4	He1 Ryd(2p)	0.000000000	-	1.239290957
5	He1 Ryd(2p)	0.000000000	-	1.239290957
6	He1 Ryd(2p)	0.000000000	-	1.239290957

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	LP(1)He1 s(100.00%)	2.000000000	α	-0.658064030
2	RY*(1)He1 s(100.00%)	-0.000000000	α	0.647140300
3	RY*(2)He1 s(100.00%)	-0.000000000	α	5.728787762
4	RY*(3)He1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.239290957
5	RY*(4)He1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.239290957
6	RY*(5)He1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.239290957

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	LP(1)He1	13	2.000000000	α	-0.658064030
2	RY*(1)He1	14	-0.000000000	α	0.647140300
3	RY*(2)He1	15	-0.000000000	α	5.728787762
4	RY*(3)He1	16	0.000000000	α	1.239290957
5	RY*(4)He1	17	0.000000000	α	1.239290957
6	RY*(5)He1	18	0.000000000	α	1.239290957

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