GENERAL INFO

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
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 6
Charge 1

Bond distances

Atom1 Atom2 Distance
Fe1 O2 1.630348

Total SCF energy

Value Units
Total Energy -1339.48655638 Eh
Nuclear Repulsion 84.44928141 Eh
Electronic Energy -1423.93583779 Eh
One Electron Energy -2008.17437592 Eh
Two Electron Energy 584.23853813 Eh
Potential Energy -2677.15125667 Eh
Kinetic Energy 1337.66470029 Eh
Virial Ratio 2.00136197

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.08716 0.51634 -1.57082
y 2.30051 -0.57079 1.72971
z 0.14602 -0.02372 0.12230
μ [Debye] 5.94712

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1339.48655638 Eh
Nuclear Repulsion 84.44928141 Eh
Zero point vibrational energy 0.01570642 Eh
<S^2> 8.773 (expected value: 8.75)

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