GENERAL INFO

Title: Si_8_P_1_8_O_P_1_8_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488738
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2OSi
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
F1 Si2 1.582824
Si2 O4 1.504004
Si2 F3 1.582969

Total SCF energy

Value Units
Total Energy -563.62811075 Eh
Nuclear Repulsion 168.26507680 Eh
Electronic Energy -731.89318755 Eh
One Electron Energy -1117.87650168 Eh
Two Electron Energy 385.98331413 Eh
Potential Energy -1124.92862033 Eh
Kinetic Energy 561.30050958 Eh
Virial Ratio 2.00414680

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.22227 0.35532 0.13304
y 1.50642 -2.37399 -0.86757
z 0.00076 0.00524 0.00600
μ [Debye] 2.23101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.62811075 Eh
Dispersion correction -0.00092835 Eh
Final Single Point Energy -563.62172983 Eh
Nuclear Repulsion 168.2650768 Eh
Zero point vibrational energy 0.00987453 Eh
Total enthalpy -563.60691449 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00174834 Eh
Rotational entropy 0.01174006 Eh
Translational entropy 0.01859158 Eh
Final entropy 0.03207998 Eh
Final Gibbs free energy -563.63899447 Eh

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