GENERAL INFO

Title: S_8_R_1_8_R_1_8_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487760
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 S2 1.475615
S2 F3 1.475597

Total SCF energy

Value Units
Total Energy -595.86731804 Eh
Nuclear Repulsion 121.66821034 Eh
Electronic Energy -717.53552838 Eh
One Electron Energy -1044.35986783 Eh
Two Electron Energy 326.82433945 Eh
Potential Energy -1189.83081103 Eh
Kinetic Energy 593.96349299 Eh
Virial Ratio 2.00320529

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00062 -0.00036 -0.00098
y 0.75308 0.41342 1.16650
z 0.00000 0.00000 0.00000
μ [Debye] 2.96500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -595.86731804 Eh
Dispersion correction -0.00050093 Eh
Final Single Point Energy -595.86215182 Eh
Nuclear Repulsion 121.66821034 Eh

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