GENERAL INFO

Title: SP_ts2dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337546
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10Cl
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 1.397874
C1 Cl25 1.723773
C1 C6 1.397786
C2 H7 1.083588
C2 C3 1.383976
C3 H8 1.084697
C3 C4 1.404951
C4 C11 1.429385
C4 C5 1.404832
C5 C6 1.384230
C5 H9 1.084646
C6 H10 1.083547
C11 H12 1.289089
C11 C24 1.242559
H12 C24 1.298159
C13 C14 1.405045
C13 C24 1.429586
C13 C15 1.405268
C14 C16 1.386834
C14 H17 1.084828
C15 C18 1.386817
C15 H19 1.084753
C16 C20 1.395918
C16 H21 1.084030
C18 H22 1.084012
C18 C20 1.395721
C20 H23 1.084813

Total SCF energy

Value Units
Total Energy -999.39873886500629 Eh
Nuclear Repulsion 873.82338202306164 Eh
Electronic Energy -1873.22213793842570 Eh
One Electron Energy -3080.04580121440358 Eh
Two Electron Energy 1206.82366327597788 Eh
Potential Energy -1995.37966403247901 Eh
Kinetic Energy 995.98092516747261 Eh
Virial Ratio 2.00343160557714
Dispersion correction -0.007920604 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -999.39873887 Eh
Final Single Point Energy -999.40665947
Nuclear Repulsion 873.82338202 Eh
Dispersion correction -0.007920604 Eh

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