GENERAL INFO

Title: Se_35_P_1_35_F_P_1_35_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488101
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3F2PSe
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
Se1 F3 1.824837
Se1 H5 1.459471
Se1 F2 1.830015
Se1 P4 2.297312
P4 H6 1.412125
P4 H7 1.412069

Total SCF energy

Value Units
Total Energy -2942.48015741 Eh
Nuclear Repulsion 407.01678307 Eh
Electronic Energy -3349.49694047 Eh
One Electron Energy -4906.91726778 Eh
Two Electron Energy 1557.42032731 Eh
Potential Energy -5881.69713773 Eh
Kinetic Energy 2939.21698032 Eh
Virial Ratio 2.00111022

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.89129 -6.44815 0.44314
y -2.01665 1.98687 -0.02978
z 2.16936 -2.21592 -0.04656
μ [Debye] 1.13510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2942.48015741 Eh
Dispersion correction -0.00273756 Eh
Final Single Point Energy -2942.46234537 Eh
Nuclear Repulsion 407.01678307 Eh
Zero point vibrational energy 0.03344282 Eh
Total enthalpy -2942.42202533 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00519421 Eh
Rotational entropy 0.01276434 Eh
Translational entropy 0.01945447 Eh
Final entropy 0.03741302 Eh
Final Gibbs free energy -2942.45943835 Eh

Report data Creative Commons License
This HTML file Creative Commons License