GENERAL INFO

Title: Se_8_R_1_8_R_1_8_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488251
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F2Se
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 2

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.611002
Se2 F3 1.610992

Total SCF energy

Value Units
Total Energy -2598.64299619 Eh
Nuclear Repulsion 218.42596898 Eh
Electronic Energy -2817.06896518 Eh
One Electron Energy -4018.81602980 Eh
Two Electron Energy 1201.74706462 Eh
Potential Energy -5194.33835541 Eh
Kinetic Energy 2595.69535922 Eh
Virial Ratio 2.00113559

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00151 -0.00216 -0.00065
y -2.17082 3.10887 0.93805
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.38432

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2598.64299619 Eh
Dispersion correction -0.00051132 Eh
Final Single Point Energy -2598.6358033 Eh
Nuclear Repulsion 218.42596898 Eh
Zero point vibrational energy 0.00508659 Eh
Total enthalpy -2598.62645924 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00072544 Eh
Rotational entropy 0.01043594 Eh
Translational entropy 0.01909307 Eh
Final entropy 0.03025445 Eh
Final Gibbs free energy -2598.65671369 Eh

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