Program:	Orca 3.0.1 - RELEASE
Formula:	H 2 Fe 1 O 1
Calculation type:	Geometry optimization Minimum
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates

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

MOLECULAR INFO


Multiplicity	4
Charge	1

Bond distances

Atom1	Atom2	Distance
Fe1	O2	1.550329

Total SCF energy

	Value	Units
Total Energy	-1339.46159910	Eh
Nuclear Repulsion	87.67502902	Eh
Electronic Energy	-1427.13662812	Eh
One Electron Energy	-2015.37964897	Eh
Two Electron Energy	588.24302086	Eh
Potential Energy	-2677.02060581	Eh
Kinetic Energy	1337.55900671	Eh
Virial Ratio	2.00142244

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17080	0.70625	-1.46455
y	2.37810	-0.75838	1.61972
z	0.12667	-0.00014	0.12653
μ [Debye]			5.55975

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.4615991	Eh
Nuclear Repulsion	87.67502902	Eh
Zero point vibrational energy	0.01552342	Eh
<S^2>	3.962	(expected value: 3.75)

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