GENERAL INFO

Title: S_35_P_1_35_O_P_1_35_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487612
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3OPS
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
S1 H4 1.378201
S1 O3 1.488056
S1 P2 2.213876
P2 H6 1.413367
P2 H5 1.412134

Total SCF energy

Value Units
Total Energy -815.48824209 Eh
Nuclear Repulsion 155.34296412 Eh
Electronic Energy -970.83120621 Eh
One Electron Energy -1435.52988772 Eh
Two Electron Energy 464.69868151 Eh
Potential Energy -1629.53078357 Eh
Kinetic Energy 814.04254148 Eh
Virial Ratio 2.00177595

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.64814 -0.14406 0.50408
y 0.95507 -1.54544 -0.59037
z 0.64681 0.00939 0.65620
μ [Debye] 2.58368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.48824209 Eh
Dispersion correction -0.00233622 Eh
Final Single Point Energy -815.48260148 Eh
Nuclear Repulsion 155.34296412 Eh
Zero point vibrational energy 0.03234965 Eh
Total enthalpy -815.4448613 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0025537 Eh
Rotational entropy 0.01161345 Eh
Translational entropy 0.01859117 Eh
Final entropy 0.03275832 Eh
Final Gibbs free energy -815.47761961 Eh

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