GENERAL INFO

Title: SP_sm2dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337565
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 H24 1.085884
C1 C6 1.403226
C1 C2 1.403240
C2 H7 1.083705
C2 C3 1.376867
C3 C4 1.432138
C3 H8 1.084895
C4 C5 1.432183
C4 C11 1.360613
C5 H9 1.084845
C5 C6 1.376899
C6 H10 1.083775
C11 C23 1.295191
H12 C23 1.095055
C13 C23 1.470752
C13 C15 1.398594
C13 C14 1.401441
C14 H17 1.086511
C14 C16 1.385033
C15 C18 1.388881
C15 H19 1.085656
C16 H21 1.083833
C16 C20 1.397128
C18 H22 1.083769
C18 C20 1.392643
C20 Cl25 1.730611

Total SCF energy

Value Units
Total Energy -999.42478688948756 Eh
Nuclear Repulsion 887.68410198126537 Eh
Electronic Energy -1887.10891931207334 Eh
One Electron Energy -3108.27322756342346 Eh
Two Electron Energy 1221.16430825135012 Eh
Potential Energy -1995.44224145382418 Eh
Kinetic Energy 996.01745456433662 Eh
Virial Ratio 2.00342095643961
Dispersion correction -0.008236265 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -999.42478689 Eh
Final Single Point Energy -999.43302315
Nuclear Repulsion 887.68410198 Eh
Dispersion correction -0.008236265 Eh

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