GENERAL INFO

Title: Si_35_P_1_35_F_1_P_1_35_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488590
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3FPSi
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
Si1 H4 1.469158
Si1 F2 1.569320
Si1 P3 2.174591
P3 H5 1.412357
P3 H6 1.410902

Total SCF energy

Value Units
Total Energy -731.26723368 Eh
Nuclear Repulsion 145.07829861 Eh
Electronic Energy -876.34553229 Eh
One Electron Energy -1292.70600620 Eh
Two Electron Energy 416.36047391 Eh
Potential Energy -1460.93440657 Eh
Kinetic Energy 729.66717289 Eh
Virial Ratio 2.00219286

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.31513 1.96920 -0.34593
y 2.24735 -1.30856 0.93878
z -1.10033 0.62540 -0.47494
μ [Debye] 2.81503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -731.26723368 Eh
Dispersion correction -0.00209558 Eh
Final Single Point Energy -731.26362977 Eh
Nuclear Repulsion 145.07829861 Eh
Zero point vibrational energy 0.02996649 Eh
Total enthalpy -731.2278916 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0032429 Eh
Rotational entropy 0.01170285 Eh
Translational entropy 0.01857424 Eh
Final entropy 0.03351998 Eh
Final Gibbs free energy -731.26141158 Eh

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