GENERAL INFO

Title: Se_4_P_1_4_F_P_1_4_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488197
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2Se
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
Se1 H10 1.459584
Se1 F3 1.828351
Se1 F2 1.828192
Se1 C4 1.941068
C4 C5 1.388420
C4 C9 1.388860
C5 H11 1.078512
C5 C6 1.387261
C6 C7 1.385747
C6 H12 1.081695
C7 H13 1.081879
C7 C8 1.385619
C8 C9 1.386896
C8 H14 1.081791
C9 H15 1.078241

Total SCF energy

Value Units
Total Energy -2831.47465216 Eh
Nuclear Repulsion 738.47165838 Eh
Electronic Energy -3569.94631053 Eh
One Electron Energy -5403.28873297 Eh
Two Electron Energy 1833.34242243 Eh
Potential Energy -5658.28680736 Eh
Kinetic Energy 2826.81215520 Eh
Virial Ratio 2.00164938

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.86303 25.04370 -0.81934
y 3.95153 -3.81136 0.14017
z -2.62563 2.40834 -0.21729
μ [Debye] 2.18384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2831.47465216 Eh
Dispersion correction -0.00887562 Eh
Final Single Point Energy -2831.4463146 Eh
Nuclear Repulsion 738.47165838 Eh
Zero point vibrational energy 0.10818112 Eh
Total enthalpy -2831.32888037 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00927488 Eh
Rotational entropy 0.01424533 Eh
Translational entropy 0.01981758 Eh
Final entropy 0.04333778 Eh
Final Gibbs free energy -2831.37221815 Eh

Report data Creative Commons License
This HTML file Creative Commons License