GENERAL INFO

Title: SP_sm9dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337558
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H10N
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 1.085957
C1 C6 1.403701
C1 C2 1.403726
C2 H7 1.083753
C2 C3 1.376342
C3 C4 1.433276
C3 H8 1.084945
C4 C5 1.433329
C4 C11 1.358726
C5 H9 1.084900
C5 C6 1.376383
C6 H10 1.083815
C11 C23 1.294791
H12 C23 1.094618
C13 C23 1.474780
C13 C15 1.398220
C13 C14 1.401188
C14 H17 1.086227
C14 C16 1.384598
C15 C18 1.388824
C15 H19 1.085366
C16 H21 1.084045
C16 C20 1.402077
C18 H22 1.084043
C18 C20 1.397713
C20 C25 1.437620
C25 N26 1.158298

Total SCF energy

Value Units
Total Energy -632.05009812112337 Eh
Nuclear Repulsion 857.05233713275993 Eh
Electronic Energy -1489.10245347650630 Eh
One Electron Energy -2535.86934453787217 Eh
Two Electron Energy 1046.76689106136587 Eh
Potential Energy -1260.95604087645142 Eh
Kinetic Energy 628.90594275532817 Eh
Virial Ratio 2.00499940476317
Dispersion correction -0.008362660 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -632.05009812 Eh
Final Single Point Energy -632.05846078
Nuclear Repulsion 857.05233713 Eh
Dispersion correction -0.008362660 Eh

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