GENERAL INFO

Program: Orca 3.0.1 - RELEASE
Formula: H 2 Fe 1 O 1
Calculation type: Geometry optimization TS
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 H4 1.796677
Fe1 H3 1.778507
Fe1 O2 1.707690
O2 H3 1.326390

Total SCF energy

Value Units
Total Energy -1339.44944330 Eh
Nuclear Repulsion 82.97010026 Eh
Electronic Energy -1422.41954355 Eh
One Electron Energy -2005.00596519 Eh
Two Electron Energy 582.58642164 Eh
Potential Energy -2676.90315720 Eh
Kinetic Energy 1337.45371391 Eh
Virial Ratio 2.00149219

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.38421 -4.01293 -1.62873
y 2.77738 -2.62705 0.15033
z -0.00000 0.00000 0.00000
μ [Debye] 4.15749

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1339.4494433 Eh
Nuclear Repulsion 82.97010026 Eh
Zero point vibrational energy 0.01338962 Eh
<S^2> 8.773 (expected value: 8.75)

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