GENERAL INFO

Title: SP_sm11dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337574
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11O
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 1.403162
C1 H24 1.085901
C1 C2 1.402940
C2 H7 1.083696
C2 C3 1.377030
C3 C4 1.431541
C3 H8 1.084820
C4 C11 1.361256
C4 C5 1.431466
C5 C6 1.377128
C5 H9 1.084838
C6 H10 1.083732
C11 C23 1.293970
H12 C23 1.094717
C13 C23 1.474785
C13 C15 1.393868
C13 C14 1.401140
C14 H17 1.085610
C14 C16 1.387398
C15 H19 1.084923
C15 C18 1.396646
C16 H21 1.084460
C16 C20 1.393604
C18 C20 1.395694
C18 O25 1.349437
C20 H22 1.086257
O25 H26 0.962460

Total SCF energy

Value Units
Total Energy -615.05433882522016 Eh
Nuclear Repulsion 819.49429362020851 Eh
Electronic Energy -1434.54863039687325 Eh
One Electron Energy -2441.50681092577634 Eh
Two Electron Energy 1006.95818052890320 Eh
Potential Energy -1227.09647102487315 Eh
Kinetic Energy 612.04213219965311 Eh
Virial Ratio 2.00492156743318
Dispersion correction -0.008157374 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.05433883 Eh
Final Single Point Energy -615.0624962
Nuclear Repulsion 819.49429362 Eh
Dispersion correction -0.008157374 Eh

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