GENERAL INFO

Title: SP_prod12dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337592
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 C6 1.421866
C1 C25 1.455642
C1 C2 1.420805
C2 C3 1.366751
C2 H7 1.084533
C3 C4 1.436822
C3 H8 1.085024
C4 C11 1.350534
C4 C5 1.437730
C5 H9 1.084892
C5 C6 1.366201
C6 H10 1.084491
C11 C24 1.297416
H12 C24 1.093615
C13 C15 1.398255
C13 C24 1.473900
C13 C14 1.401125
C14 C16 1.387761
C14 H17 1.086747
C15 H19 1.085957
C15 C18 1.391554
C16 H21 1.084562
C16 C20 1.396018
C18 C20 1.391962
C18 H22 1.084472
C20 H23 1.084835
C25 H28 1.084496
C25 C27 1.535577
C25 C26 1.535177
C26 H30 1.084134
C26 H29 1.085061
C26 C27 1.475902
C27 H31 1.084152
C27 H32 1.085047

Total SCF energy

Value Units
Total Energy -656.54469646526798 Eh
Nuclear Repulsion 991.75294329349697 Eh
Electronic Energy -1648.29766481480146 Eh
One Electron Energy -2835.94055731325398 Eh
Two Electron Energy 1187.64289249845251 Eh
Potential Energy -1309.67044223906305 Eh
Kinetic Energy 653.12574577379507 Eh
Virial Ratio 2.00523475106225
Dispersion correction -0.010433452 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.54469647 Eh
Final Single Point Energy -656.55512992
Nuclear Repulsion 991.75294329 Eh
Dispersion correction -0.010433452 Eh

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