GENERAL INFO

Title: SP_sm8dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337559
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 H24 1.085859
C1 C6 1.403077
C1 C2 1.403083
C2 H7 1.083705
C2 C3 1.377021
C3 C4 1.431792
C3 H8 1.084865
C4 C11 1.361059
C4 C5 1.431802
C5 H9 1.084825
C5 C6 1.377067
C6 H10 1.083753
C11 C23 1.295237
H12 C23 1.094959
C13 C23 1.470878
C13 C15 1.398947
C13 C14 1.401955
C14 H17 1.086653
C14 C16 1.383390
C15 H19 1.085709
C15 C18 1.387578
C16 C20 1.405983
C16 H21 1.084061
C18 C20 1.401460
C18 H22 1.084043
C20 C25 1.430054
C25 C26 1.207019
C26 H27 1.067992

Total SCF energy

Value Units
Total Energy -615.95990473761537 Eh
Nuclear Repulsion 855.61893500264375 Eh
Electronic Energy -1471.57886794057777 Eh
One Electron Energy -2511.41936047417585 Eh
Two Electron Energy 1039.84049253359808 Eh
Potential Energy -1228.79090625361164 Eh
Kinetic Energy 612.83100151599626 Eh
Virial Ratio 2.00510565427317
Dispersion correction -0.008451565 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.95990474 Eh
Final Single Point Energy -615.9683563
Nuclear Repulsion 855.618935 Eh
Dispersion correction -0.008451565 Eh

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