GENERAL INFO

Title: S_35_P_1_35_F_P_1_35_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487609
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3F2PS
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 F2 1.721146
S1 H5 1.335259
S1 F3 1.721120
S1 P4 2.165970
P4 H7 1.409919
P4 H6 1.409978

Total SCF energy

Value Units
Total Energy -939.74845249 Eh
Nuclear Repulsion 250.94671537 Eh
Electronic Energy -1190.69516786 Eh
One Electron Energy -1802.26769628 Eh
Two Electron Energy 611.57252842 Eh
Potential Energy -1877.36875125 Eh
Kinetic Energy 937.62029876 Eh
Virial Ratio 2.00226974

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.05807 -1.55287 0.50521
y -0.29162 0.33515 0.04352
z -0.00199 0.05129 0.04930
μ [Debye] 1.29496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -939.74845249 Eh
Dispersion correction -0.00274479 Eh
Final Single Point Energy -939.73471293 Eh
Nuclear Repulsion 250.94671537 Eh
Zero point vibrational energy 0.03578569 Eh
Total enthalpy -939.6925538 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00421958 Eh
Rotational entropy 0.01250114 Eh
Translational entropy 0.01892752 Eh
Final entropy 0.03564825 Eh
Final Gibbs free energy -939.72820205 Eh

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