GENERAL INFO

Title: SP_sm12dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337573
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H15
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 1.085905
C1 C6 1.402798
C1 C2 1.402742
C2 C3 1.377599
C2 H7 1.083725
C3 H8 1.084909
C3 C4 1.430797
C4 C11 1.362797
C4 C5 1.430800
C5 H9 1.084820
C5 C6 1.377547
C6 H10 1.083812
C11 C23 1.295697
H12 C23 1.095279
C13 C23 1.467677
C13 C15 1.399702
C13 C14 1.401236
C14 C16 1.383955
C14 H17 1.087060
C15 C18 1.386577
C15 H19 1.086156
C16 H21 1.085537
C16 C20 1.404577
C18 H22 1.085460
C18 C20 1.401917
C20 C25 1.481788
C25 C26 1.517525
C25 H28 1.085790
C25 C27 1.516835
C26 H29 1.085738
C26 H30 1.084415
C26 C27 1.492993
C27 H31 1.084408
C27 H32 1.085798

Total SCF energy

Value Units
Total Energy -656.53348406274665 Eh
Nuclear Repulsion 990.50446055494035 Eh
Electronic Energy -1647.03800071833189 Eh
One Electron Energy -2833.86399422893692 Eh
Two Electron Energy 1186.82599351060503 Eh
Potential Energy -1309.64818141982232 Eh
Kinetic Energy 653.11469735707578 Eh
Virial Ratio 2.00523458853323
Dispersion correction -0.010430128 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.53348406 Eh
Final Single Point Energy -656.54391419
Nuclear Repulsion 990.50446055 Eh
Dispersion correction -0.010430128 Eh

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