GENERAL INFO

Title: SP_prod13dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337591
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H11O
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 C6 1.398311
C1 C2 1.408914
C1 H24 1.087422
C2 C25 1.500859
C2 C3 1.377263
C3 H7 1.086875
C3 C4 1.430672
C4 C10 1.362603
C4 C5 1.431075
C5 H8 1.085077
C5 C6 1.379891
C6 H9 1.083689
C10 C23 1.294410
H11 C23 1.095414
C12 C23 1.472298
C12 C14 1.398654
C12 C13 1.401832
C13 H16 1.086729
C13 C15 1.386950
C14 C17 1.391147
C14 H18 1.085898
C15 H20 1.084461
C15 C19 1.396357
C17 H21 1.084286
C17 C19 1.392253
C19 H22 1.084675
C25 H27 1.106089
C25 O26 1.204289

Total SCF energy

Value Units
Total Energy -653.14222746170446 Eh
Nuclear Repulsion 888.81724614707173 Eh
Electronic Energy -1541.95948776432624 Eh
One Electron Energy -2629.33121526776267 Eh
Two Electron Energy 1087.37172750343643 Eh
Potential Energy -1303.08953129437168 Eh
Kinetic Energy 649.94730383266722 Eh
Virial Ratio 2.00491566563966
Dispersion correction -0.008673190 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -653.14222746 Eh
Final Single Point Energy -653.15090065
Nuclear Repulsion 888.81724615 Eh
Dispersion correction -0.008673190 Eh

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