GENERAL INFO

Title: S_8_P_1_8_F_1_P_1_8_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487750
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F3S
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
F1 S2 1.532256
S2 F4 1.530698
S2 F3 1.531677

Total SCF energy

Value Units
Total Energy -696.30357174 Eh
Nuclear Repulsion 204.29777132 Eh
Electronic Energy -900.60134305 Eh
One Electron Energy -1358.43846316 Eh
Two Electron Energy 457.83712011 Eh
Potential Energy -1390.06346057 Eh
Kinetic Energy 693.75988883 Eh
Virial Ratio 2.00366652

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00208 -0.00071 -0.00279
y -0.00632 -0.00141 -0.00774
z 0.71211 0.07054 0.78264
μ [Debye] 1.98943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -696.30357174 Eh
Dispersion correction -0.00087879 Eh
Final Single Point Energy -696.29014539 Eh
Nuclear Repulsion 204.29777132 Eh
Zero point vibrational energy 0.00980958 Eh
Total enthalpy -696.27553876 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00149458 Eh
Rotational entropy 0.01160801 Eh
Translational entropy 0.01870706 Eh
Final entropy 0.03180964 Eh
Final Gibbs free energy -696.3073484 Eh

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