GENERAL INFO

Title: Si_7_P_1_7_F_1_P_1_7_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488720
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HF2Si
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
Si1 F2 1.548118
Si1 H4 1.457268
Si1 F3 1.548113

Total SCF energy

Value Units
Total Energy -488.79586789 Eh
Nuclear Repulsion 110.97767363 Eh
Electronic Energy -599.77354152 Eh
One Electron Energy -890.98788780 Eh
Two Electron Energy 291.21434628 Eh
Potential Energy -975.73032757 Eh
Kinetic Energy 486.93445968 Eh
Virial Ratio 2.00382271

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.19333 0.08454 -0.10879
y 2.41206 -1.05811 1.35395
z -0.00831 0.00150 -0.00682
μ [Debye] 3.45260

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -488.79586789 Eh
Dispersion correction -0.00077424 Eh
Final Single Point Energy -488.79049047 Eh
Nuclear Repulsion 110.97767363 Eh
Zero point vibrational energy 0.014521 Eh
Total enthalpy -488.77151143 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0009847 Eh
Rotational entropy 0.01080894 Eh
Translational entropy 0.01830596 Eh
Final entropy 0.0300996 Eh
Final Gibbs free energy -488.80161103 Eh

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