GENERAL INFO

Title: SP_prod7dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337579
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H13
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 1.418887
C1 C6 1.419600
C1 C25 1.458467
C2 H7 1.084769
C2 C3 1.369064
C3 C4 1.434700
C3 H8 1.084897
C4 C11 1.353323
C4 C5 1.436309
C5 H9 1.084836
C5 C6 1.367552
C6 H10 1.083146
C11 C24 1.296661
H12 C24 1.093937
C13 C24 1.473984
C13 C15 1.398359
C13 C14 1.401266
C14 H17 1.086698
C14 C16 1.387626
C15 H19 1.085976
C15 C18 1.391476
C16 H21 1.084610
C16 C20 1.396153
C18 H22 1.084397
C18 C20 1.392028
C20 H23 1.084792
C25 C26 1.340758
C25 H27 1.086763
C26 H28 1.084380
C26 H29 1.085370

Total SCF energy

Value Units
Total Energy -617.22693362625171 Eh
Nuclear Repulsion 883.72417253387152 Eh
Electronic Energy -1500.95113026954346 Eh
One Electron Energy -2568.86034803913253 Eh
Two Electron Energy 1067.90921776958908 Eh
Potential Energy -1231.28882489894841 Eh
Kinetic Energy 614.06189127269681 Eh
Virial Ratio 2.00515427255548
Dispersion correction -0.009131203 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.22693363 Eh
Final Single Point Energy -617.23606483
Nuclear Repulsion 883.72417253 Eh
Dispersion correction -0.009131203 Eh

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