GENERAL INFO

Title: Se_10_P_1_10_F_1_P_1_10_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487774
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F2Se
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 Se2 1.693137
Se2 F3 1.691104
Se2 C4 1.835597
C4 C5 1.400913
C4 C9 1.400718
C5 H10 1.082162
C5 C6 1.377686
C6 C7 1.394886
C6 H11 1.080900
C7 H12 1.081728
C7 C8 1.388795
C8 C9 1.382319
C8 H13 1.080583
C9 H14 1.084585

Total SCF energy

Value Units
Total Energy -2830.58145932 Eh
Nuclear Repulsion 738.97906410 Eh
Electronic Energy -3569.56052342 Eh
One Electron Energy -5382.20085746 Eh
Two Electron Energy 1812.64033404 Eh
Potential Energy -5656.41321229 Eh
Kinetic Energy 2825.83175296 Eh
Virial Ratio 2.00168082

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -26.73878 25.47488 -1.26391
y 3.49749 -4.09149 -0.59400
z 1.61518 -1.61827 -0.00309
μ [Debye] 3.54970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.58145932 Eh
Dispersion correction -0.00826999 Eh
Final Single Point Energy -2830.56347613 Eh
Nuclear Repulsion 738.9790641 Eh
Zero point vibrational energy 0.09890587 Eh
Total enthalpy -2830.45549687 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00896665 Eh
Rotational entropy 0.0141368 Eh
Translational entropy 0.01981024 Eh
Final entropy 0.04291369 Eh
Final Gibbs free energy -2830.49841055 Eh

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