GENERAL INFO

Title: SP_prod10dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337594
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 C6 1.400907
C1 C2 1.410690
C1 H28 1.087441
C2 C24 1.504551
C2 C3 1.381039
C3 H7 1.085711
C3 C4 1.432282
C4 C10 1.360180
C4 C5 1.429557
C5 C6 1.377148
C5 H8 1.084693
C6 H9 1.083797
C10 C23 1.294808
H11 C23 1.094389
C12 C23 1.474127
C12 C14 1.398283
C12 C13 1.401459
C13 C15 1.387253
C13 H16 1.086725
C14 C17 1.391443
C14 H18 1.085905
C15 C19 1.396152
C15 H20 1.084531
C17 H21 1.084359
C17 C19 1.392116
C19 H22 1.084773
C24 H25 1.093986
C24 H27 1.091251
C24 H26 1.093473

Total SCF energy

Value Units
Total Energy -579.14032190323724 Eh
Nuclear Repulsion 818.38940376763367 Eh
Electronic Energy -1397.52974510192735 Eh
One Electron Energy -2388.03214493748919 Eh
Two Electron Energy 990.50239983556185 Eh
Potential Energy -1155.29382796076789 Eh
Kinetic Energy 576.15350605753054 Eh
Virial Ratio 2.00518406260537
Dispersion correction -0.008774495 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.1403219 Eh
Final Single Point Energy -579.1490964
Nuclear Repulsion 818.38940377 Eh
Dispersion correction -0.008774495 Eh

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