GENERAL INFO

Title: SP_sm4dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337563
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 H24 1.085905
C1 C2 1.403531
C1 C6 1.403524
C2 H7 1.083707
C2 C3 1.376525
C3 C4 1.432764
C3 H8 1.084867
C4 C11 1.359370
C4 C5 1.432819
C5 C6 1.376518
C5 H9 1.084857
C6 H10 1.083727
C11 C23 1.294390
H12 C23 1.094691
C13 C23 1.474852
C13 C15 1.396014
C13 C14 1.401833
C14 H17 1.086204
C14 C16 1.384041
C15 C18 1.391784
C15 H19 1.085412
C16 C20 1.397562
C16 H21 1.084580
C18 C20 1.389343
C18 H22 1.083553
C20 C25 1.512617
C25 F26 1.344151
C25 F27 1.344995
C25 F28 1.339105

Total SCF energy

Value Units
Total Energy -876.92410241076868 Eh
Nuclear Repulsion 1150.63509629221699 Eh
Electronic Energy -2027.55922182132372 Eh
One Electron Energy -3464.67808536980692 Eh
Two Electron Energy 1437.11886354848320 Eh
Potential Energy -1750.01464741347581 Eh
Kinetic Energy 873.09054500270702 Eh
Virial Ratio 2.00439079019926
Dispersion correction -0.009437242 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -876.92410241 Eh
Final Single Point Energy -876.93353965
Nuclear Repulsion 1150.63509629 Eh
Dispersion correction -0.009437242 Eh

Report data Creative Commons License
This HTML file Creative Commons License