GENERAL INFO

Title: SP_sm3dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337564
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H10F3
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 H23 1.086015
C1 C2 1.403590
C1 C6 1.403613
C2 C3 1.376428
C2 H7 1.083701
C3 H8 1.084822
C3 C4 1.433030
C4 C11 1.358950
C4 C5 1.432978
C5 H9 1.084835
C5 C6 1.376367
C6 H10 1.083687
C11 C22 1.294826
H12 C22 1.094214
C13 C14 1.399921
C13 C22 1.474831
C13 C15 1.396773
C14 H17 1.085256
C14 C16 1.385474
C15 C18 1.392163
C15 H19 1.085643
C16 C24 1.510984
C16 C20 1.397252
C18 C20 1.389232
C18 H21 1.083978
C20 H28 1.084766
C24 F25 1.341137
C24 F27 1.345920
C24 F26 1.344191

Total SCF energy

Value Units
Total Energy -876.92538944310093 Eh
Nuclear Repulsion 1179.56812398373290 Eh
Electronic Energy -2056.49352611053473 Eh
One Electron Energy -3522.39130753043355 Eh
Two Electron Energy 1465.89778141989882 Eh
Potential Energy -1750.01798936680643 Eh
Kinetic Energy 873.09259992370562 Eh
Virial Ratio 2.00438990036078
Dispersion correction -0.009579371 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -876.92538944 Eh
Final Single Point Energy -876.93496881
Nuclear Repulsion 1179.56812398 Eh
Dispersion correction -0.009579371 Eh

Report data Creative Commons License
This HTML file Creative Commons License