GENERAL INFO

Title: SP_A3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484569
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12F3
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 C6 1.386797
C1 C2 1.391597
C1 H30 1.083908
C2 C26 1.512862
C2 C3 1.384099
C3 C4 1.393430
C3 H7 1.083857
C4 C10 1.534510
C4 C5 1.391107
C5 H8 1.085348
C5 C6 1.388419
C6 H9 1.083237
C10 H11 1.086801
C10 H12 1.090997
C10 C25 1.468709
H13 C25 1.088860
C14 C15 1.422127
C14 C25 1.390442
C14 C16 1.422558
C15 H18 1.084767
C15 C17 1.375154
C16 H20 1.082516
C16 C19 1.371816
C17 H22 1.082726
C17 C21 1.395548
C19 C21 1.401216
C19 H23 1.082879
C21 H24 1.085058
C26 F27 1.343302
C26 F28 1.344019
C26 F29 1.341967

Total SCF energy

Value Units
Total Energy -878.65479614973265 Eh
Nuclear Repulsion 1225.70385142191162 Eh
Electronic Energy -2104.35864725286456 Eh
One Electron Energy -3615.02362353418584 Eh
Two Electron Energy 1510.66497628132129 Eh
Potential Energy -1753.78123499094818 Eh
Kinetic Energy 875.12643884121564 Eh
Virial Ratio 2.00403182574759

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.893399070 2.115476212 0.222077142
y 32.513917359 -27.108620924 5.405296435
z 3.298003250 -3.213635749 0.084367500
μ [Debye] 13.752434590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.65479615 Eh
Dispersion correction -0.06923769 Eh
Final Single Point Energy -878.72403384 Eh
Nuclear Repulsion 1225.70385142 Eh

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