GENERAL INFO

Title: C_11_R_1_11_R_1_11_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486813
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F3
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.285497
C2 C3 1.515787
C2 F10 1.285993
C2 F11 1.347072
C3 C4 1.287376
C4 C5 1.484933
C4 C9 1.479169
C5 H12 1.082902
C5 C6 1.352067
C6 C7 1.417331
C6 H13 1.084074
C7 H14 1.086066
C7 C8 1.418352
C8 C9 1.351544
C8 H15 1.084033
C9 H16 1.082807

Total SCF energy

Value Units
Total Energy -605.12674058 Eh
Nuclear Repulsion 574.98199810 Eh
Electronic Energy -1180.10873868 Eh
One Electron Energy -1942.10651017 Eh
Two Electron Energy 761.99777149 Eh
Potential Energy -1208.95951622 Eh
Kinetic Energy 603.83277563 Eh
Virial Ratio 2.00214292
MP2 Energy -606.1385217 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -18.95467 14.49606 -4.45861
y 1.18021 -1.09076 0.08945
z 0.11481 0.03249 0.14730
μ [Debye] 11.34136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -605.12674058 Eh
Dispersion correction -0.01060879 Eh
Final Single Point Energy -606.1491305 Eh
Nuclear Repulsion 574.9819981 Eh
MP2 Energy -606.1385217 Eh

Report data Creative Commons License
This HTML file Creative Commons License