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 4
Charge 1

Bond distances

Atom1 Atom2 Distance
Fe1 H4 1.720158
Fe1 H3 1.705186
Fe1 O2 1.603179

Total SCF energy

Value Units
Total Energy -1339.46384576 Eh
Nuclear Repulsion 90.12965320 Eh
Electronic Energy -1429.59349896 Eh
One Electron Energy -2019.82407283 Eh
Two Electron Energy 590.23057387 Eh
Potential Energy -2677.03873584 Eh
Kinetic Energy 1337.57489008 Eh
Virial Ratio 2.00141222

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.87755 -3.38807 -1.51053
y 2.90085 -2.51399 0.38686
z -0.00000 0.00000 0.00000
μ [Debye] 3.96337

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1339.46384576 Eh
Nuclear Repulsion 90.1296532 Eh
Zero point vibrational energy 0.01459292 Eh
<S^2> 3.925 (expected value: 3.75)

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