GENERAL INFO

Title: Si_35_P_1_35_F_P_1_35_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488593
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3F2PSi
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 F3 1.607451
Si1 H5 1.478839
Si1 F2 1.607052
P4 H7 1.415627
P4 H6 1.413894

Total SCF energy

Value Units
Total Energy -831.32944953 Eh
Nuclear Repulsion 228.15044663 Eh
Electronic Energy -1059.47989617 Eh
One Electron Energy -1608.18597077 Eh
Two Electron Energy 548.70607461 Eh
Potential Energy -1660.32826713 Eh
Kinetic Energy 828.99881760 Eh
Virial Ratio 2.00281138

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.25436 -2.90508 0.34928
y 2.22715 -1.88957 0.33758
z -1.01336 0.73280 -0.28056
μ [Debye] 1.42583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -831.32944953 Eh
Dispersion correction -0.00245032 Eh
Final Single Point Energy -831.32152073 Eh
Nuclear Repulsion 228.15044663 Eh
Zero point vibrational energy 0.0338137 Eh
Total enthalpy -831.28103056 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00494169 Eh
Rotational entropy 0.01254234 Eh
Translational entropy 0.01887237 Eh
Final entropy 0.0363564 Eh
Final Gibbs free energy -831.31738696 Eh

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