GENERAL INFO

Title: SP_ts0dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337557
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11
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 C2 1.395567
C1 H7 1.084877
C1 C6 1.395763
C2 C3 1.387426
C2 H8 1.084000
C3 C4 1.404722
C3 H9 1.084719
C4 C12 1.430909
C4 C5 1.404767
C5 H10 1.084876
C5 C6 1.386919
C6 H11 1.084029
C12 C25 1.242674
C12 H13 1.291475
H13 C25 1.292327
C14 C25 1.430773
C14 C16 1.404762
C14 C15 1.404933
C15 H18 1.084725
C15 C17 1.387386
C16 C19 1.386877
C16 H20 1.084927
C17 H22 1.084041
C17 C21 1.395590
C19 C21 1.395922
C19 H23 1.084037
C21 H24 1.084874

Total SCF energy

Value Units
Total Energy -539.78993090092183 Eh
Nuclear Repulsion 710.96604376629148 Eh
Electronic Energy -1250.75602743482841 Eh
One Electron Energy -2121.76230375062823 Eh
Two Electron Energy 871.00627631579971 Eh
Potential Energy -1076.81418266454807 Eh
Kinetic Energy 537.02425176362624 Eh
Virial Ratio 2.00515000789669
Dispersion correction -0.007163477 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -539.7899309 Eh
Final Single Point Energy -539.79709438
Nuclear Repulsion 710.96604377 Eh
Dispersion correction -0.007163477 Eh

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