GENERAL INFO

Title: Si_1_P_1_1_F_1_P_1_1_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488386
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2FSi
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 1.558465
Si1 H3 1.463069
Si1 H4 1.463192

Total SCF energy

Value Units
Total Energy -389.67816623 Eh
Nuclear Repulsion 56.81925910 Eh
Electronic Energy -446.49742533 Eh
One Electron Energy -646.86496138 Eh
Two Electron Energy 200.36753605 Eh
Potential Energy -778.22501965 Eh
Kinetic Energy 388.54685342 Eh
Virial Ratio 2.00291165

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.16664 1.56138 -1.60526
y 0.31438 -0.15718 0.15720
z 0.01477 -0.00746 0.00731
μ [Debye] 4.09981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -389.67816623 Eh
Dispersion correction -0.00073379 Eh
Final Single Point Energy -389.674356 Eh
Nuclear Repulsion 56.8192591 Eh
Zero point vibrational energy 0.01906311 Eh
Total enthalpy -389.65123968 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00034891 Eh
Rotational entropy 0.00937929 Eh
Translational entropy 0.01786383 Eh
Final entropy 0.02759203 Eh
Final Gibbs free energy -389.67883171 Eh

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