Program:	Orca 3.0.1 - RELEASE
Formula:	H 2 O 1
Calculation type:	Single point
Method:	F12-MP2

JOB |

Atomic coordinates

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.960117
O1	H3	0.960117

Total SCF energy

	Value	Units
Total Energy	-76.06699070	Eh
Nuclear Repulsion	9.16714798	Eh
Electronic Energy	-85.23413867	Eh
One Electron Energy	-123.01487482	Eh
Two Electron Energy	37.78073615	Eh
Potential Energy	-152.05504088	Eh
Kinetic Energy	75.98805018	Eh
Virial Ratio	2.00103885
MP2 Energy	-76.35417225	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00000	0.00000	0.00000
y	0.00000	-0.00000	-0.00000
z	0.97886	-0.19677	0.78209
μ [Debye]			1.98791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-76.0669907	Eh
Nuclear Repulsion	9.16714798	Eh
MP2 Energy	-76.35417225	Eh
MP2-F12 Energy	-76.36753073	Eh

Report data

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