GENERAL INFO

Title: SP_prod8dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337578
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H11
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 1.417290
C1 C6 1.416988
C1 C2 1.417008
C2 H7 1.083576
C2 C3 1.370676
C3 C4 1.434026
C3 H8 1.084791
C4 C11 1.356875
C4 C5 1.434096
C5 H9 1.084774
C5 C6 1.370737
C6 H10 1.083608
C11 C24 1.295725
H12 C24 1.094396
C13 C15 1.398409
C13 C24 1.473495
C13 C14 1.401409
C14 H17 1.086708
C14 C16 1.387502
C15 H19 1.085909
C15 C18 1.391398
C16 H21 1.084517
C16 C20 1.396162
C18 C20 1.392056
C18 H22 1.084361
C20 H23 1.084705
C25 C26 1.208445
C26 H27 1.069807

Total SCF energy

Value Units
Total Energy -615.96310544698963 Eh
Nuclear Repulsion 855.59416402448039 Eh
Electronic Energy -1471.55728602400609 Eh
One Electron Energy -2511.26909019273853 Eh
Two Electron Energy 1039.71180416873244 Eh
Potential Energy -1228.79896364336901 Eh
Kinetic Energy 612.83585819637938 Eh
Virial Ratio 2.00510291166678
Dispersion correction -0.008456468 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.96310545 Eh
Final Single Point Energy -615.97156192
Nuclear Repulsion 855.59416402 Eh
Dispersion correction -0.008456468 Eh

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