GENERAL INFO

Title: S_8_P_1_8_F_P_1_8_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487753
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F4S
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
F1 S2 1.651121
S2 F4 1.652342
S2 F5 1.578649
S2 F3 1.579911

Total SCF energy

Value Units
Total Energy -796.30475423 Eh
Nuclear Repulsion 296.00225348 Eh
Electronic Energy -1092.30700771 Eh
One Electron Energy -1694.61101437 Eh
Two Electron Energy 602.30400666 Eh
Potential Energy -1589.53481627 Eh
Kinetic Energy 793.23006204 Eh
Virial Ratio 2.00387617

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.58518 0.26302 -0.32216
y 0.10451 -0.05210 0.05241
z -0.08018 0.03547 -0.04471
μ [Debye] 0.83737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -796.30475423 Eh
Dispersion correction -0.00131328 Eh
Final Single Point Energy -796.28082975 Eh
Nuclear Repulsion 296.00225348 Eh
Zero point vibrational energy 0.01225624 Eh
Total enthalpy -796.26288909 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00289571 Eh
Rotational entropy 0.01224691 Eh
Translational entropy 0.01898092 Eh
Final entropy 0.03412354 Eh
Final Gibbs free energy -796.29701264 Eh

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