GENERAL INFO

Title: C_11_R_1_11_R_1_11_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486811
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F3
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
F1 C2 1.285496
C2 C3 1.515787
C2 F10 1.285993
C2 F11 1.347072
C3 C4 1.287377
C4 C5 1.484933
C4 C9 1.479169
C5 H12 1.082902
C5 C6 1.352067
C6 C7 1.417331
C6 H13 1.084075
C7 H14 1.086066
C7 C8 1.418353
C8 C9 1.351544
C8 H15 1.084034
C9 H16 1.082807

Total SCF energy

Value Units
Total Energy -605.22268502 Eh
Nuclear Repulsion 574.98199822 Eh
Electronic Energy -1180.20468325 Eh
One Electron Energy -1941.39467515 Eh
Two Electron Energy 761.18999191 Eh
Potential Energy -1206.64355335 Eh
Kinetic Energy 601.42086832 Eh
Virial Ratio 2.00632139

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -18.95467 14.79249 -4.16218
y 1.18021 -1.07181 0.10840
z 0.11481 0.00578 0.12059
μ [Debye] 10.58745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -605.22268502 Eh
Dispersion correction -0.00864928 Eh
Final Single Point Energy -605.19803029 Eh
Nuclear Repulsion 574.98199822 Eh
Zero point vibrational energy 0.11044401 Eh
Total enthalpy -605.07684337 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01226567 Eh
Rotational entropy 0.01440773 Eh
Translational entropy 0.01952017 Eh
Final entropy 0.04619357 Eh
Final Gibbs free energy -605.12303694 Eh

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