GENERAL INFO

Title: SP_A15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484558
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F3
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 1.388980
C1 F26 1.322867
C1 C2 1.390662
C2 C3 1.382630
C2 F27 1.328995
C3 C4 1.391471
C3 H7 1.083596
C4 C9 1.530867
C4 C5 1.392046
C5 H8 1.083726
C5 C6 1.382377
C6 F25 1.330684
C9 C24 1.472146
C9 H10 1.087115
C9 H11 1.091521
H12 C24 1.088888
C13 C24 1.387528
C13 C14 1.423895
C13 C15 1.424192
C14 H17 1.084759
C14 C16 1.374333
C15 H19 1.082558
C15 C18 1.371182
C16 C20 1.396161
C16 H21 1.082713
C18 C20 1.401690
C18 H22 1.082856
C20 H23 1.085122

Total SCF energy

Value Units
Total Energy -839.26664561474888 Eh
Nuclear Repulsion 1109.88175279353050 Eh
Electronic Energy -1949.14840114932463 Eh
One Electron Energy -3331.70907199831072 Eh
Two Electron Energy 1382.56067084898609 Eh
Potential Energy -1675.21443544325120 Eh
Kinetic Energy 835.94778982850221 Eh
Virial Ratio 2.00397017113584

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 7.647054688 -6.357222130 1.289832558
y 29.082966703 -24.336166369 4.746800334
z 0.470734637 -0.682581530 -0.211846893
μ [Debye] 12.514492967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.26664561 Eh
Dispersion correction -0.06341854 Eh
Final Single Point Energy -839.33006416 Eh
Nuclear Repulsion 1109.88175279 Eh

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