GENERAL INFO

Title: SP_sm13dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337572
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H11O
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 1.403599
C1 H24 1.085937
C1 C2 1.403316
C2 H7 1.083706
C2 C3 1.376595
C3 C4 1.432676
C3 H8 1.084836
C4 C11 1.359880
C4 C5 1.432539
C5 C6 1.376675
C5 H9 1.084871
C6 H10 1.083724
C11 C23 1.294709
H12 C23 1.094639
C13 C23 1.474188
C13 C15 1.397148
C13 C14 1.401391
C14 H17 1.086681
C14 C16 1.389425
C15 H19 1.087788
C15 C18 1.392727
C16 H21 1.084270
C16 C20 1.392103
C18 C20 1.396661
C18 C25 1.493069
C20 H22 1.085427
C25 O26 1.206782
C25 H27 1.108424

Total SCF energy

Value Units
Total Energy -653.14530253913972 Eh
Nuclear Repulsion 886.46465784859993 Eh
Electronic Energy -1539.60997852753871 Eh
One Electron Energy -2625.01271456145514 Eh
Two Electron Energy 1085.40273603391643 Eh
Potential Energy -1303.09694206562199 Eh
Kinetic Energy 649.95163952648227 Eh
Virial Ratio 2.00491369329414
Dispersion correction -0.008690478 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -653.14530254 Eh
Final Single Point Energy -653.15399302
Nuclear Repulsion 886.46465785 Eh
Dispersion correction -0.008690478 Eh

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