GENERAL INFO

Title: Si_35_P_1_35_O_P_1_35_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488596
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3OPSi
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 H4 1.488053
Si1 O3 1.522789
P2 H6 1.414861
P2 H5 1.410802

Total SCF energy

Value Units
Total Energy -706.94026350 Eh
Nuclear Repulsion 136.29499917 Eh
Electronic Energy -843.23526268 Eh
One Electron Energy -1249.75619269 Eh
Two Electron Energy 406.52093002 Eh
Potential Energy -1412.40725237 Eh
Kinetic Energy 705.46698887 Eh
Virial Ratio 2.00208837

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82782 -0.10539 -0.93321
y 1.60118 -0.53402 1.06717
z 1.36004 -1.26177 0.09827
μ [Debye] 3.61203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.9402635 Eh
Dispersion correction -0.00225006 Eh
Final Single Point Energy -706.93733119 Eh
Nuclear Repulsion 136.29499917 Eh
Zero point vibrational energy 0.03029265 Eh
Total enthalpy -706.90128984 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00325161 Eh
Rotational entropy 0.01160989 Eh
Translational entropy 0.01852086 Eh
Final entropy 0.03338236 Eh
Final Gibbs free energy -706.9346722 Eh

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