GENERAL INFO

Title: S_7_P_1_7_F_P_1_7_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487741
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HF3S
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 F4 1.674574
S1 F3 1.594968
S1 H5 1.342670
S1 F2 1.673805

Total SCF energy

Value Units
Total Energy -697.23880959 Eh
Nuclear Repulsion 202.42266098 Eh
Electronic Energy -899.66147057 Eh
One Electron Energy -1370.61022908 Eh
Two Electron Energy 470.94875852 Eh
Potential Energy -1392.12609644 Eh
Kinetic Energy 694.88728685 Eh
Virial Ratio 2.00338403

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82907 0.51992 -0.30915
y 1.31813 -0.86846 0.44967
z 0.50563 -0.31750 0.18812
μ [Debye] 1.46714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -697.23880959 Eh
Dispersion correction -0.00121341 Eh
Final Single Point Energy -697.21863501 Eh
Nuclear Repulsion 202.42266098 Eh
Zero point vibrational energy 0.01933383 Eh
Total enthalpy -697.19420427 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00192043 Eh
Rotational entropy 0.01178833 Eh
Translational entropy 0.018723 Eh
Final entropy 0.03243175 Eh
Final Gibbs free energy -697.22663602 Eh

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