GENERAL INFO

Title: SP_prod16dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337588
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11O2
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 O24 1.308834
C1 C2 1.409300
C1 C6 1.433304
C2 H7 1.083520
C2 C3 1.366865
C3 C4 1.437806
C3 H8 1.084420
C4 C10 1.348337
C4 C5 1.442290
C5 C6 1.361597
C5 H9 1.085333
C6 O26 1.350673
C10 C23 1.298255
H11 C23 1.093393
C12 C14 1.398442
C12 C23 1.473708
C12 C13 1.401270
C13 H16 1.086739
C13 C15 1.387629
C14 H18 1.086045
C14 C17 1.391308
C15 H20 1.084654
C15 C19 1.396143
C17 C19 1.392068
C17 H21 1.084425
C19 H22 1.084703
O24 H25 0.971767
O26 H27 0.963013

Total SCF energy

Value Units
Total Energy -690.30953856389556 Eh
Nuclear Repulsion 930.61835873435928 Eh
Electronic Energy -1620.92788232350858 Eh
One Electron Energy -2765.45474520766493 Eh
Two Electron Energy 1144.52686288415634 Eh
Potential Energy -1377.34310601987409 Eh
Kinetic Energy 687.03356745597841 Eh
Virial Ratio 2.00476828391377
Dispersion correction -0.008796209 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -690.30953856 Eh
Final Single Point Energy -690.31833477
Nuclear Repulsion 930.61835873 Eh
Dispersion correction -0.008796209 Eh

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