GENERAL INFO

Title: SP_prod11dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337593
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 1.399280
C1 C2 1.407099
C1 H24 1.087420
C2 C3 1.385238
C2 O25 1.341936
C3 H7 1.084285
C3 C4 1.425355
C4 C10 1.364196
C4 C5 1.428586
C5 C6 1.378664
C5 H8 1.083939
C6 H9 1.083702
C10 C23 1.293628
H11 C23 1.095170
C12 C14 1.398391
C12 C23 1.473346
C12 C13 1.401530
C13 C15 1.387178
C13 H16 1.086679
C14 H18 1.085901
C14 C17 1.391214
C15 H20 1.084502
C15 C19 1.396205
C17 H21 1.084334
C17 C19 1.392207
C19 H22 1.084728
O25 H26 0.963170

Total SCF energy

Value Units
Total Energy -615.05237746410205 Eh
Nuclear Repulsion 821.28899301665183 Eh
Electronic Energy -1436.34139825448892 Eh
One Electron Energy -2444.81806211772619 Eh
Two Electron Energy 1008.47666386323715 Eh
Potential Energy -1227.09405276313237 Eh
Kinetic Energy 612.04167529903020 Eh
Virial Ratio 2.00491911300583
Dispersion correction -0.008155386 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.05237746 Eh
Final Single Point Energy -615.06053285
Nuclear Repulsion 821.28899302 Eh
Dispersion correction -0.008155386 Eh

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