GENERAL INFO

Title: C_11_P_1_11_F_1_P_1_11_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486803
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F4
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 1

Bond distances

Atom1 Atom2 Distance
F1 C2 1.284141
C2 C7 1.376548
C2 C3 1.542257
C3 F6 1.309230
C3 F5 1.322962
C3 F4 1.322909
C7 C12 1.428771
C7 C8 1.429843
C8 C9 1.367591
C8 H13 1.081194
C9 H14 1.080648
C9 C10 1.399302
C10 C11 1.397450
C10 H15 1.082821
C11 C12 1.368834
C11 H16 1.080484
C12 H17 1.079883

Total SCF energy

Value Units
Total Energy -705.50959847 Eh
Nuclear Repulsion 718.34186134 Eh
Electronic Energy -1423.85145981 Eh
One Electron Energy -2381.10248646 Eh
Two Electron Energy 957.25102665 Eh
Potential Energy -1406.55438729 Eh
Kinetic Energy 701.04478882 Eh
Virial Ratio 2.00636879

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.75280 16.13013 -2.62266
y 1.95632 -1.45277 0.50355
z 2.18389 -2.09371 0.09019
μ [Debye] 6.79191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.50959847 Eh
Dispersion correction -0.00970248 Eh
Final Single Point Energy -705.47578112 Eh
Nuclear Repulsion 718.34186134 Eh

Report data Creative Commons License
This HTML file Creative Commons License