GENERAL INFO

Title: C_11_R_1_11_R_1_11_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486812
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F3
Calculation type: Geometry optimization
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 -605.22269173 Eh
Nuclear Repulsion 575.13881843 Eh
Electronic Energy -1180.36151016 Eh
One Electron Energy -1941.70055441 Eh
Two Electron Energy 761.33904425 Eh
Potential Energy -1206.64318289 Eh
Kinetic Energy 601.42049116 Eh
Virial Ratio 2.00632203

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -18.95467 14.79252 -4.16215
y 1.18021 -1.07179 0.10842
z 0.11481 0.00578 0.12059
μ [Debye] 10.58738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -605.22269173 Eh
Dispersion correction -0.00864928 Eh
Final Single Point Energy -605.19803032 Eh
Nuclear Repulsion 575.13881843 Eh

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