GENERAL INFO

Title: SP_ts11dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337555
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 H24 1.086425
C1 C6 1.392342
C1 C2 1.399964
C2 O25 1.345946
C2 C3 1.393389
C3 H7 1.084015
C3 C4 1.400375
C4 C5 1.403339
C4 C10 1.431293
C5 H8 1.083785
C5 C6 1.388244
C6 H9 1.083991
C10 H11 1.301140
C10 C23 1.241735
H11 C23 1.284169
C12 C14 1.404334
C12 C13 1.404466
C12 C23 1.432141
C13 H16 1.084778
C13 C15 1.387226
C14 C17 1.387299
C14 H18 1.084798
C15 H20 1.084072
C15 C19 1.395612
C17 H21 1.083997
C17 C19 1.395660
C19 H22 1.084839
O25 H26 0.962848

Total SCF energy

Value Units
Total Energy -615.02857579895442 Eh
Nuclear Repulsion 808.66200822192354 Eh
Electronic Energy -1423.69062869871436 Eh
One Electron Energy -2419.43185043719632 Eh
Two Electron Energy 995.74122173848195 Eh
Potential Energy -1227.03385599596481 Eh
Kinetic Energy 612.00528019701039 Eh
Virial Ratio 2.00493998287232
Dispersion correction -0.007840108 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.0285758 Eh
Final Single Point Energy -615.03641591
Nuclear Repulsion 808.66200822 Eh
Dispersion correction -0.007840108 Eh

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