GENERAL INFO

Title: SP_B15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484582
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 1.403238
C1 C2 1.397687
C1 F26 1.306477
C2 F25 1.323928
C2 C3 1.371421
C3 H7 1.083757
C3 C4 1.415045
C4 C9 1.403712
C4 C5 1.415612
C5 C6 1.367789
C5 H8 1.081782
C6 F27 1.324338
C9 H10 1.087554
C9 C24 1.459336
H11 C24 1.088711
H12 C24 1.086095
C13 C24 1.541209
C13 C15 1.396462
C13 C14 1.395194
C14 C16 1.385341
C14 H17 1.085022
C15 H19 1.085384
C15 C18 1.385410
C16 C20 1.391239
C16 H21 1.083425
C18 H22 1.083415
C18 C20 1.391427
C20 H23 1.083826

Total SCF energy

Value Units
Total Energy -839.26180645042996 Eh
Nuclear Repulsion 1119.28266719834096 Eh
Electronic Energy -1958.54446463453155 Eh
One Electron Energy -3349.46263701822136 Eh
Two Electron Energy 1390.91817238368981 Eh
Potential Energy -1675.20087590363710 Eh
Kinetic Energy 835.93906945320714 Eh
Virial Ratio 2.00397485548725

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 5.668782213 -4.452346728 1.216435484
y 30.376586345 -28.581480448 1.795105897
z 0.362373893 0.044692014 0.407065907
μ [Debye] 5.608005466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.26180645 Eh
Dispersion correction -0.06400034 Eh
Final Single Point Energy -839.32580679 Eh
Nuclear Repulsion 1119.2826672 Eh

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