GENERAL INFO

Title: Se_8_P_1_8_F_1_P_1_8_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488242
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F3Se
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.659595
Se2 F4 1.659682
Se2 F3 1.659989

Total SCF energy

Value Units
Total Energy -2699.04130459 Eh
Nuclear Repulsion 344.05790838 Eh
Electronic Energy -3043.09921297 Eh
One Electron Energy -4424.65578542 Eh
Two Electron Energy 1381.55657245 Eh
Potential Energy -5394.46910963 Eh
Kinetic Energy 2695.42780504 Eh
Virial Ratio 2.00134060

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00404 0.00498 0.00094
y 0.00710 -0.00966 -0.00256
z -2.20264 3.12448 0.92185
μ [Debye] 2.34316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2699.04130459 Eh
Dispersion correction -0.00088776 Eh
Final Single Point Energy -2699.02608426 Eh
Nuclear Repulsion 344.05790838 Eh
Zero point vibrational energy 0.00795383 Eh
Total enthalpy -2699.01293196 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00220821 Eh
Rotational entropy 0.0119222 Eh
Translational entropy 0.01930624 Eh
Final entropy 0.03343665 Eh
Final Gibbs free energy -2699.04636861 Eh

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