GENERAL INFO

Title: Si_7_R_1_7_R_1_7_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488729
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HFSi
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
Si1 F2 1.517208
Si1 H3 1.523055

Total SCF energy

Value Units
Total Energy -388.37222289 Eh
Nuclear Repulsion 50.37744091 Eh
Electronic Energy -438.74966380 Eh
One Electron Energy -625.07521398 Eh
Two Electron Energy 186.32555018 Eh
Potential Energy -775.59650358 Eh
Kinetic Energy 387.22428069 Eh
Virial Ratio 2.00296454

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.80892 -0.10580 -2.91473
y -0.00483 -0.00012 -0.00495
z -0.00000 0.00000 0.00000
μ [Debye] 7.40866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -388.37222289 Eh
Dispersion correction -0.00044616 Eh
Final Single Point Energy -388.37062653 Eh
Nuclear Repulsion 50.37744091 Eh
Zero point vibrational energy 0.00828406 Eh
Total enthalpy -388.35827887 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0004071 Eh
Rotational entropy -0.00040418 Eh
Translational entropy 0.01783445 Eh
Final entropy 0.01783736 Eh
Final Gibbs free energy -388.37611623 Eh

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