GENERAL INFO

Title: Si_39_P_1_39_F_1_P_1_39_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488638
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4FP2Si
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
P1 H5 1.412240
P1 H6 1.411765
Si2 F3 1.579796
P4 H8 1.412538
P4 H7 1.412076

Total SCF energy

Value Units
Total Energy -1072.85038580 Eh
Nuclear Repulsion 265.34265527 Eh
Electronic Energy -1338.19304107 Eh
One Electron Energy -2002.97025606 Eh
Two Electron Energy 664.77721499 Eh
Potential Energy -2143.61063743 Eh
Kinetic Energy 1070.76025163 Eh
Virial Ratio 2.00195201

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.22143 -0.13558 0.08585
y -3.68529 2.80834 -0.87696
z 2.76217 -1.93996 0.82221
μ [Debye] 3.06331

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1072.8503858 Eh
Dispersion correction -0.00375244 Eh
Final Single Point Energy -1072.84754503 Eh
Nuclear Repulsion 265.34265527 Eh
Zero point vibrational energy 0.04067345 Eh
Total enthalpy -1072.79894874 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00731224 Eh
Rotational entropy 0.01311355 Eh
Translational entropy 0.01904514 Eh
Final entropy 0.03947093 Eh
Final Gibbs free energy -1072.83841967 Eh

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