GENERAL INFO

Title: C_11_P_1_11_F_P_1_11_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486807
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F5
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 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.350483
C2 C8 1.499215
C2 F3 1.351339
C2 C4 1.540857
C4 F5 1.330291
C4 F6 1.327167
C4 F7 1.330934
C8 C9 1.389626
C8 C13 1.389923
C9 C10 1.385537
C9 H14 1.081131
C10 C11 1.386510
C10 H15 1.081578
C11 C12 1.386570
C11 H16 1.081823
C12 C13 1.385019
C12 H17 1.081489
C13 H18 1.081255

Total SCF energy

Value Units
Total Energy -805.41096088 Eh
Nuclear Repulsion 871.84832333 Eh
Electronic Energy -1677.25928421 Eh
One Electron Energy -2844.34341917 Eh
Two Electron Energy 1167.08413496 Eh
Potential Energy -1609.13680796 Eh
Kinetic Energy 803.72584707 Eh
Virial Ratio 2.00209663
MP2 Energy -806.7197635 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.78978 -17.62368 1.16611
y -3.42383 3.30061 -0.12323
z -2.57982 2.25479 -0.32503
μ [Debye] 3.09289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -805.41096088 Eh
Dispersion correction -0.01232456 Eh
Final Single Point Energy -806.73208806 Eh
Nuclear Repulsion 871.84832333 Eh
MP2 Energy -806.7197635 Eh

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