GENERAL INFO

Title: Si_8_P_1_8_F_1_P_1_8_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488732
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F3Si
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 Si2 1.539313
Si2 F3 1.539404
Si2 F4 1.539403

Total SCF energy

Value Units
Total Energy -587.89807598 Eh
Nuclear Repulsion 178.17026559 Eh
Electronic Energy -766.06834157 Eh
One Electron Energy -1160.65671624 Eh
Two Electron Energy 394.58837467 Eh
Potential Energy -1173.21340815 Eh
Kinetic Energy 585.31533217 Eh
Virial Ratio 2.00441257

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00098 -0.00281 -0.00378
y 0.00019 0.00072 0.00090
z 0.00004 0.00011 0.00014
μ [Debye] 0.00990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -587.89807598 Eh
Dispersion correction -0.0008292 Eh
Final Single Point Energy -587.89048066 Eh
Nuclear Repulsion 178.17026559 Eh
Zero point vibrational energy 0.00976742 Eh
Total enthalpy -587.87569758 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00190534 Eh
Rotational entropy 0.01180346 Eh
Translational entropy 0.0186424 Eh
Final entropy 0.03235121 Eh
Final Gibbs free energy -587.90804878 Eh

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