GENERAL INFO

Title: SP_prod15dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337589
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H8F3
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.407298
C1 F23 1.301089
C1 C6 1.407146
C2 C3 1.370463
C2 F24 1.320177
C3 H7 1.084088
C3 C4 1.429820
C4 C5 1.429765
C4 C9 1.362664
C5 H8 1.084048
C5 C6 1.370479
C6 F25 1.320159
C9 C22 1.294305
H10 C22 1.095754
C11 C22 1.471405
C11 C13 1.398928
C11 C12 1.402124
C12 H15 1.086726
C12 C14 1.386842
C13 C16 1.390918
C13 H17 1.085870
C14 C18 1.396535
C14 H19 1.084446
C16 H20 1.084247
C16 C18 1.392289
C18 H21 1.084674

Total SCF energy

Value Units
Total Energy -837.56188129954387 Eh
Nuclear Repulsion 1043.35731140074472 Eh
Electronic Energy -1880.91921192051200 Eh
One Electron Energy -3197.09982409823306 Eh
Two Electron Energy 1316.18061217772106 Eh
Potential Energy -1671.52603397686130 Eh
Kinetic Energy 833.96415267731743 Eh
Virial Ratio 2.00431400871450
Dispersion correction -0.008117412 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -837.5618813 Eh
Final Single Point Energy -837.56999871
Nuclear Repulsion 1043.3573114 Eh
Dispersion correction -0.008117412 Eh

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