GENERAL INFO

Title: SP_prod6dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337580
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 1.424914
C1 O25 1.307335
C1 C6 1.422755
C2 C3 1.359817
C2 H7 1.083709
C3 H8 1.084744
C3 C4 1.442885
C4 C5 1.438820
C4 C11 1.347335
C5 H9 1.085028
C5 C6 1.365517
C6 H10 1.082438
C11 C24 1.298341
H12 C24 1.093203
C13 C24 1.474069
C13 C15 1.398358
C13 C14 1.401216
C14 H17 1.086722
C14 C16 1.387722
C15 H19 1.086012
C15 C18 1.391575
C16 H21 1.084633
C16 C20 1.396113
C18 H22 1.084438
C18 C20 1.391992
C20 H23 1.084834
O25 C26 1.438121
C26 H29 1.092388
C26 H28 1.086946
C26 H27 1.092377

Total SCF energy

Value Units
Total Energy -654.37562465762494 Eh
Nuclear Repulsion 917.79820918792632 Eh
Electronic Energy -1572.17386276408706 Eh
One Electron Energy -2688.94119715909710 Eh
Two Electron Energy 1116.76733439501004 Eh
Potential Energy -1305.50019714745713 Eh
Kinetic Energy 651.12457248983208 Eh
Virial Ratio 2.00499298030692
Dispersion correction -0.009261043 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.37562466 Eh
Final Single Point Energy -654.3848857
Nuclear Repulsion 917.79820919 Eh
Dispersion correction -0.009261043 Eh

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