GENERAL INFO

Title: SP_A4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484570
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 C2 1.390093
C1 C6 1.388092
C1 C27 1.513535
C2 C3 1.385425
C2 H7 1.083137
C3 C4 1.392919
C3 H8 1.084858
C4 C5 1.391745
C4 C11 1.533833
C5 C6 1.386746
C5 H9 1.085119
C6 H10 1.082731
C11 H13 1.091358
C11 H12 1.087002
C11 C26 1.469301
H14 C26 1.088885
C15 C26 1.389310
C15 C16 1.422768
C15 C17 1.423133
C16 C18 1.374818
C16 H19 1.084749
C17 C20 1.371654
C17 H21 1.082507
C18 C22 1.395818
C18 H23 1.082712
C20 H24 1.082876
C20 C22 1.401329
C22 H25 1.085087
C27 F30 1.346269
C27 F28 1.341194
C27 F29 1.341191

Total SCF energy

Value Units
Total Energy -878.65449770334033 Eh
Nuclear Repulsion 1218.88946333581544 Eh
Electronic Energy -2097.54396103868157 Eh
One Electron Energy -3601.50918929690215 Eh
Two Electron Energy 1503.96522825822058 Eh
Potential Energy -1753.78264097944066 Eh
Kinetic Energy 875.12814327610022 Eh
Virial Ratio 2.00402952922305

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 5.947244916 -5.313791501 0.633453415
y 33.104916868 -27.452186846 5.652730023
z -0.961647174 0.487741430 -0.473905744
μ [Debye] 14.508124890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.6544977 Eh
Dispersion correction -0.06916582 Eh
Final Single Point Energy -878.72366352 Eh
Nuclear Repulsion 1218.88946334 Eh

Report data Creative Commons License
This HTML file Creative Commons License