GENERAL INFO

Title: SP_ts10dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337556
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 1.392504
C1 H28 1.086340
C1 C2 1.403034
C2 C24 1.505428
C2 C3 1.390937
C3 H7 1.085793
C3 C4 1.405471
C4 C10 1.431626
C4 C5 1.401736
C5 C6 1.388234
C5 H8 1.084549
C6 H9 1.084095
C10 C23 1.242331
C10 H11 1.284407
H11 C23 1.301742
C12 C14 1.404867
C12 C13 1.405079
C12 C23 1.429748
C13 C15 1.387015
C13 H16 1.084783
C14 C17 1.387071
C14 H18 1.084801
C15 H20 1.084075
C15 C19 1.395696
C17 H21 1.083993
C17 C19 1.395825
C19 H22 1.084841
C24 H27 1.094099
C24 H25 1.093365
C24 H26 1.091821

Total SCF energy

Value Units
Total Energy -579.11353262759462 Eh
Nuclear Repulsion 805.10179618868619 Eh
Electronic Energy -1384.21536568720944 Eh
One Electron Energy -2361.27589942060877 Eh
Two Electron Energy 977.06053373339932 Eh
Potential Energy -1155.22864407693078 Eh
Kinetic Energy 576.11511144933604 Eh
Virial Ratio 2.00520455221304
Dispersion correction -0.008427976 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.11353263 Eh
Final Single Point Energy -579.1219606
Nuclear Repulsion 805.10179619 Eh
Dispersion correction -0.008427976 Eh

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