GENERAL INFO

Title: SP_prod17dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337587
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H15O2
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 1.446449
C1 O24 1.302377
C1 C6 1.415522
C2 O29 1.333050
C2 C3 1.366743
C3 C4 1.443052
C3 H7 1.082814
C4 C10 1.346689
C4 C5 1.433857
C5 C6 1.367860
C5 H8 1.084589
C6 H9 1.082189
C10 C23 1.298801
H11 C23 1.092953
C12 C14 1.398164
C12 C23 1.474573
C12 C13 1.401053
C13 C15 1.387960
C13 H16 1.086760
C14 C17 1.391739
C14 H18 1.086031
C15 H20 1.084641
C15 C19 1.395970
C17 H21 1.084491
C17 C19 1.391924
C19 H22 1.084790
O24 C25 1.436650
C25 H26 1.092632
C25 H28 1.087090
C25 H27 1.092461
O29 C30 1.424207
C30 H33 1.087796
C30 H32 1.095210
C30 H31 1.095331

Total SCF energy

Value Units
Total Energy -768.91322529785680 Eh
Nuclear Repulsion 1155.48120514861512 Eh
Electronic Energy -1924.39446133784099 Eh
One Electron Energy -3317.56629631639589 Eh
Two Electron Energy 1393.17183497855490 Eh
Potential Energy -1534.08650115881073 Eh
Kinetic Energy 765.17327586095394 Eh
Virial Ratio 2.00488771570426
Dispersion correction -0.011127278 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -768.9132253 Eh
Final Single Point Energy -768.92435258
Nuclear Repulsion 1155.48120515 Eh
Dispersion correction -0.011127278 Eh

Report data Creative Commons License
This HTML file Creative Commons License