GENERAL INFO

Title: C_34_P_1_34_F_P_1_34_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487105
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F2O
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 C2 1.368738
C2 C4 1.489393
C2 F3 1.365518
C2 C12 1.489854
C4 C9 1.394599
C4 C5 1.386716
C5 C6 1.392283
C5 O10 1.351660
C6 H17 1.081732
C6 C7 1.378627
C7 C8 1.392909
C7 H18 1.081765
C8 C9 1.378725
C8 H19 1.081029
C9 H20 1.081974
O10 C11 1.351691
C11 C16 1.392292
C11 C12 1.386911
C12 C13 1.394738
C13 H21 1.081939
C13 C14 1.379008
C14 C15 1.392963
C14 H22 1.081037
C15 C16 1.378574
C15 H23 1.081771
C16 H24 1.081746

Total SCF energy

Value Units
Total Energy -773.51645243 Eh
Nuclear Repulsion 1072.86133216 Eh
Electronic Energy -1846.37778459 Eh
One Electron Energy -3187.55374552 Eh
Two Electron Energy 1341.17596093 Eh
Potential Energy -1541.72318795 Eh
Kinetic Energy 768.20673552 Eh
Virial Ratio 2.00691183

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.12645 1.02925 -0.09721
y 7.25226 -6.59448 0.65777
z 1.16515 -1.02550 0.13965
μ [Debye] 1.72696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -773.51645243 Eh
Dispersion correction -0.01678963 Eh
Final Single Point Energy -773.4890342 Eh
Nuclear Repulsion 1072.86133216 Eh
Zero point vibrational energy 0.18285052 Eh
Total enthalpy -773.29419094 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0136879 Eh
Rotational entropy 0.01516968 Eh
Translational entropy 0.01997629 Eh
Final entropy 0.04883387 Eh
Final Gibbs free energy -773.34302481 Eh

Report data Creative Commons License
This HTML file Creative Commons License