GENERAL INFO

Title: Se_8_P_1_8_F_P_1_8_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488245
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: F4Se
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 Se2 1.696545
Se2 F4 1.762789
Se2 F3 1.764813
Se2 F5 1.695848

Total SCF energy

Value Units
Total Energy -2799.05023294 Eh
Nuclear Repulsion 475.36776773 Eh
Electronic Energy -3274.41800067 Eh
One Electron Energy -4844.58332650 Eh
Two Electron Energy 1570.16532583 Eh
Potential Energy -5593.96688594 Eh
Kinetic Energy 2794.91665300 Eh
Virial Ratio 2.00147896

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.93862 -2.60691 -0.66829
y 0.31059 -0.41946 -0.10888
z -0.10446 0.14241 0.03794
μ [Debye] 1.72376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2799.05023294 Eh
Dispersion correction -0.00131702 Eh
Final Single Point Energy -2799.02375547 Eh
Nuclear Repulsion 475.36776773 Eh
Zero point vibrational energy 0.01017196 Eh
Total enthalpy -2799.00730431 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00399552 Eh
Rotational entropy 0.0124812 Eh
Translational entropy 0.01949149 Eh
Final entropy 0.03596822 Eh
Final Gibbs free energy -2799.04327252 Eh

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