GENERAL INFO

Title: Se_36_P_1_36_F_P_1_36_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488113
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4F2P2Se
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 0

Bond distances

Atom1 Atom2 Distance
P1 H6 1.413195
P1 H7 1.414112
Se2 F3 1.750230
Se2 F4 1.828507
Se2 P5 2.303056
P5 H9 1.407792
P5 H8 1.413751

Total SCF energy

Value Units
Total Energy -3284.00289961 Eh
Nuclear Repulsion 620.58534722 Eh
Electronic Energy -3904.58824684 Eh
One Electron Energy -5805.03644496 Eh
Two Electron Energy 1900.44819812 Eh
Potential Energy -6564.13255733 Eh
Kinetic Energy 3280.12965772 Eh
Virial Ratio 2.00118082

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.04986 1.84087 -0.20899
y -9.29671 8.49729 -0.79942
z 2.00123 -2.14592 -0.14468
μ [Debye] 2.13221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3284.00289961 Eh
Dispersion correction -0.00469185 Eh
Final Single Point Energy -3283.98756226 Eh
Nuclear Repulsion 620.58534722 Eh
Zero point vibrational energy 0.04244205 Eh
Total enthalpy -3283.93571329 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00986634 Eh
Rotational entropy 0.01353979 Eh
Translational entropy 0.01972662 Eh
Final entropy 0.04313275 Eh
Final Gibbs free energy -3283.97884604 Eh

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