GENERAL INFO

Title: Se_36_P_1_36_F_1_P_1_36_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488110
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4FP2Se
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
P1 Se2 2.331256
P1 H5 1.418918
P1 H6 1.414518
Se2 P4 2.325364
Se2 F3 1.712897
P4 H8 1.418668
P4 H7 1.414372

Total SCF energy

Value Units
Total Energy -3184.09754699 Eh
Nuclear Repulsion 471.19857389 Eh
Electronic Energy -3655.29612088 Eh
One Electron Energy -5350.57457065 Eh
Two Electron Energy 1695.27844976 Eh
Potential Energy -6364.96657787 Eh
Kinetic Energy 3180.86903088 Eh
Virial Ratio 2.00101498

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.06357 -1.01100 0.05257
y 1.33827 -2.31321 -0.97494
z 8.05453 -6.86784 1.18670
μ [Debye] 3.90605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3184.09754699 Eh
Dispersion correction -0.00396068 Eh
Final Single Point Energy -3184.08917201 Eh
Nuclear Repulsion 471.19857389 Eh
Zero point vibrational energy 0.04027646 Eh
Total enthalpy -3184.0405462 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00854729 Eh
Rotational entropy 0.01320699 Eh
Translational entropy 0.01957133 Eh
Final entropy 0.04132561 Eh
Final Gibbs free energy -3184.08187181 Eh

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