GENERAL INFO

Title: S_35_P_1_35_F_1_P_1_35_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487606
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3FPS
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
S1 H4 1.353172
S1 F2 1.582360
S1 P3 2.207168
P3 H6 1.417905
P3 H5 1.412135

Total SCF energy

Value Units
Total Energy -839.79059386 Eh
Nuclear Repulsion 162.40584854 Eh
Electronic Energy -1002.19644240 Eh
One Electron Energy -1474.35011950 Eh
Two Electron Energy 472.15367710 Eh
Potential Energy -1678.02805647 Eh
Kinetic Energy 838.23746260 Eh
Virial Ratio 2.00185285

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.90545 2.16215 -0.74330
y 2.57027 -1.48035 1.08991
z -0.75746 0.44324 -0.31422
μ [Debye] 3.44705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.79059386 Eh
Dispersion correction -0.00215319 Eh
Final Single Point Energy -839.78410044 Eh
Nuclear Repulsion 162.40584854 Eh
Zero point vibrational energy 0.03202638 Eh
Total enthalpy -839.7464636 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0031407 Eh
Rotational entropy 0.01174609 Eh
Translational entropy 0.018642 Eh
Final entropy 0.03352879 Eh
Final Gibbs free energy -839.77999239 Eh

Report data Creative Commons License
This HTML file Creative Commons License