GENERAL INFO

Title: Si_9_P_1_9_O_P_1_9_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488750
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FOSi
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 1.599086
Si2 C3 1.849354
Si2 O4 1.511427
C3 H7 1.089651
C3 H6 1.086954
C3 H5 1.091436

Total SCF energy

Value Units
Total Energy -503.75891519 Eh
Nuclear Repulsion 164.27401810 Eh
Electronic Energy -668.03293328 Eh
One Electron Energy -1024.01346594 Eh
Two Electron Energy 355.98053266 Eh
Potential Energy -1005.49475072 Eh
Kinetic Energy 501.73583554 Eh
Virial Ratio 2.00403216

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.73621 5.36954 -1.36667
y 0.51432 -1.36534 -0.85102
z -0.19517 0.40089 0.20572
μ [Debye] 4.12551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.75891519 Eh
Dispersion correction -0.00220273 Eh
Final Single Point Energy -503.7540831 Eh
Nuclear Repulsion 164.2740181 Eh
Zero point vibrational energy 0.04470619 Eh
Total enthalpy -503.70325227 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00399409 Eh
Rotational entropy 0.01188227 Eh
Translational entropy 0.01852149 Eh
Final entropy 0.03439785 Eh
Final Gibbs free energy -503.73765013 Eh

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