GENERAL INFO

Title: SP_prod1dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337585
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13
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 C25 1.493264
C1 C6 1.413555
C1 C2 1.413365
C2 H7 1.084823
C2 C3 1.371668
C3 C4 1.433813
C3 H8 1.084890
C4 C11 1.355712
C4 C5 1.433884
C5 H9 1.084919
C5 C6 1.371607
C6 H10 1.084826
C11 C24 1.295936
H12 C24 1.094087
C13 C24 1.473702
C13 C15 1.398340
C13 C14 1.401447
C14 C16 1.387440
C14 H17 1.086712
C15 H19 1.085955
C15 C18 1.391307
C16 H21 1.084568
C16 C20 1.396106
C18 H22 1.084364
C18 C20 1.392124
C20 H23 1.084707
C25 H27 1.097786
C25 H26 1.091747
C25 H28 1.091627

Total SCF energy

Value Units
Total Energy -579.14534829880085 Eh
Nuclear Repulsion 814.83729558086225 Eh
Electronic Energy -1393.98266446765001 Eh
One Electron Energy -2381.01878792359867 Eh
Two Electron Energy 987.03612345594865 Eh
Potential Energy -1155.30314376758770 Eh
Kinetic Energy 576.15779546878684 Eh
Virial Ratio 2.00518530314700
Dispersion correction -0.008717064 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.1453483 Eh
Final Single Point Energy -579.15406536
Nuclear Repulsion 814.83729558 Eh
Dispersion correction -0.008717064 Eh

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