GENERAL INFO

Title: SP_ts3dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337545
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 C2 1.397862
C1 H25 1.085243
C1 C6 1.392360
C2 C3 1.384495
C2 C24 1.513978
C3 H7 1.084131
C3 C4 1.404410
C4 C10 1.428536
C4 C5 1.403865
C5 H8 1.084654
C5 C6 1.387870
C6 H9 1.083766
C10 C23 1.242050
C10 H11 1.320751
H11 C23 1.268628
C12 C14 1.404314
C12 C23 1.433956
C12 C13 1.404012
C13 H16 1.084821
C13 C15 1.387218
C14 H18 1.084758
C14 C17 1.387247
C15 H20 1.084020
C15 C19 1.395807
C17 H21 1.084016
C17 C19 1.395434
C19 H22 1.084787
C24 F27 1.341514
C24 F26 1.341354
C24 F28 1.340946

Total SCF energy

Value Units
Total Energy -876.89681237460627 Eh
Nuclear Repulsion 1146.33400399952870 Eh
Electronic Energy -2023.23085326279170 Eh
One Electron Energy -3455.26075408905308 Eh
Two Electron Energy 1432.02990082626138 Eh
Potential Energy -1749.94978842941987 Eh
Kinetic Energy 873.05297605481360 Eh
Virial Ratio 2.00440275266819
Dispersion correction -0.009147583 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -876.89681237 Eh
Final Single Point Energy -876.90595996
Nuclear Repulsion 1146.334004 Eh
Dispersion correction -0.009147583 Eh

Report data Creative Commons License
This HTML file Creative Commons License