GENERAL INFO

Title: Si_9_R_1_9_R_1_9_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488753
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FSi
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 2

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.523369
Si2 C3 1.867718
C3 H4 1.104343
C3 H5 1.104362
C3 H6 1.104395

Total SCF energy

Value Units
Total Energy -427.70504703 Eh
Nuclear Repulsion 98.39866006 Eh
Electronic Energy -526.10370709 Eh
One Electron Energy -770.41597788 Eh
Two Electron Energy 244.31227079 Eh
Potential Energy -853.90951353 Eh
Kinetic Energy 426.20446650 Eh
Virial Ratio 2.00352080

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -7.51847 5.28283 -2.23565
y 0.00570 -0.00426 0.00144
z 0.02526 -0.01718 0.00808
μ [Debye] 5.68260

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.70504703 Eh
Dispersion correction -0.00158786 Eh
Final Single Point Energy -427.70218357 Eh
Nuclear Repulsion 98.39866006 Eh
Zero point vibrational energy 0.0384009 Eh
Total enthalpy -427.65832503 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00297687 Eh
Rotational entropy 0.01045562 Eh
Translational entropy 0.01819693 Eh
Final entropy 0.03162941 Eh
Final Gibbs free energy -427.68995444 Eh

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