GENERAL INFO

Title: SP_ts6dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337542
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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 C2 1.409411
C1 O25 1.330986
C1 C6 1.405186
C2 C3 1.375228
C2 H7 1.083651
C3 H8 1.085064
C3 C4 1.410020
C4 C11 1.428655
C4 C5 1.402866
C5 H9 1.084893
C5 C6 1.384668
C6 H10 1.082483
C11 H12 1.250578
C11 C24 1.245297
H12 C24 1.345615
C13 C24 1.423857
C13 C15 1.406635
C13 C14 1.406281
C14 C16 1.386356
C14 H17 1.084921
C15 C18 1.386700
C15 H19 1.084710
C16 C20 1.396188
C16 H21 1.083970
C18 H22 1.084103
C18 C20 1.395942
C20 H23 1.084923
O25 C26 1.425693
C26 H28 1.094419
C26 H27 1.087920
C26 H29 1.094494

Total SCF energy

Value Units
Total Energy -654.33653491482482 Eh
Nuclear Repulsion 903.29066159819024 Eh
Electronic Energy -1557.62722876469206 Eh
One Electron Energy -2659.92614127853358 Eh
Two Electron Energy 1102.29891251384151 Eh
Potential Energy -1305.41540491009960 Eh
Kinetic Energy 651.07886999527477 Eh
Virial Ratio 2.00500348739558
Dispersion correction -0.008906294 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.33653491 Eh
Final Single Point Energy -654.34544121
Nuclear Repulsion 903.2906616 Eh
Dispersion correction -0.008906294 Eh

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