GENERAL INFO

Title: Si_7_P_1_7_F_P_1_7_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488723
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HF3Si
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
Si1 H5 1.466467
Si1 F3 1.594779
Si1 F2 1.594707
Si1 F4 1.595409

Total SCF energy

Value Units
Total Energy -588.90302945 Eh
Nuclear Repulsion 185.87329573 Eh
Electronic Energy -774.77632518 Eh
One Electron Energy -1189.81296116 Eh
Two Electron Energy 415.03663598 Eh
Potential Energy -1175.27523010 Eh
Kinetic Energy 586.37220065 Eh
Virial Ratio 2.00431608

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.01798 0.01032 -0.00767
y -0.00445 -0.00248 -0.00693
z 2.26384 -1.72262 0.54123
μ [Debye] 1.37594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -588.90302945 Eh
Dispersion correction -0.0010902 Eh
Final Single Point Energy -588.89034092 Eh
Nuclear Repulsion 185.87329573 Eh
Zero point vibrational energy 0.01839718 Eh
Total enthalpy -588.86675751 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00214151 Eh
Rotational entropy 0.01184565 Eh
Translational entropy 0.01865908 Eh
Final entropy 0.03264624 Eh
Final Gibbs free energy -588.89940375 Eh

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