GENERAL INFO

Title: SP_ts1dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337547
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 1.402370
C1 C25 1.502202
C1 C2 1.402437
C2 C3 1.384651
C2 H7 1.085263
C3 H8 1.084877
C3 C4 1.404331
C4 C11 1.430795
C4 C5 1.403984
C5 H9 1.084983
C5 C6 1.384824
C6 H10 1.085263
C11 H12 1.272087
C11 C24 1.243023
H12 C24 1.316275
C13 C15 1.405350
C13 C24 1.427816
C13 C14 1.405434
C14 H17 1.084753
C14 C16 1.386978
C15 C18 1.386912
C15 H19 1.084810
C16 H21 1.083998
C16 C20 1.395646
C18 C20 1.395846
C18 H22 1.084041
C20 H23 1.084924
C25 H28 1.092215
C25 H27 1.095571
C25 H26 1.092053

Total SCF energy

Value Units
Total Energy -579.11494315716925 Eh
Nuclear Repulsion 801.69906544197181 Eh
Electronic Energy -1380.81406486456308 Eh
One Electron Energy -2354.54451564292322 Eh
Two Electron Energy 973.73045077836014 Eh
Potential Energy -1155.23186301019859 Eh
Kinetic Energy 576.11691985302946 Eh
Virial Ratio 2.00520384526270
Dispersion correction -0.008385153 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.11494316 Eh
Final Single Point Energy -579.12332831
Nuclear Repulsion 801.69906544 Eh
Dispersion correction -0.008385153 Eh

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