GENERAL INFO

Title: Se_7_R_1_7_R_1_7_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488239
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HFSe
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
Se1 F2 1.623066
Se1 H3 1.522018

Total SCF energy

Value Units
Total Energy -2499.58356220 Eh
Nuclear Repulsion 113.62912267 Eh
Electronic Energy -2613.21268488 Eh
One Electron Energy -3677.35934480 Eh
Two Electron Energy 1064.14665992 Eh
Potential Energy -4996.95276537 Eh
Kinetic Energy 2497.36920316 Eh
Virial Ratio 2.00088668

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.26431 -1.50376 -1.23945
y -2.18933 2.17957 -0.00977
z 0.00000 -0.00000 -0.00000
μ [Debye] 3.15053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2499.5835622 Eh
Dispersion correction -0.00046632 Eh
Final Single Point Energy -2499.57625565 Eh
Nuclear Repulsion 113.62912267 Eh
Zero point vibrational energy 0.00916257 Eh
Total enthalpy -2499.56321978 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.000118 Eh
Rotational entropy 0.00942033 Eh
Translational entropy 0.01885652 Eh
Final entropy 0.02839486 Eh
Final Gibbs free energy -2499.59161464 Eh

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