GENERAL INFO

Title: SP_sm16dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337569
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H11O2
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 H23 1.085958
C1 C6 1.402727
C1 C2 1.402805
C2 H7 1.083790
C2 C3 1.377593
C3 C4 1.431094
C3 H8 1.084946
C4 C11 1.363152
C4 C5 1.431170
C5 H9 1.084916
C5 C6 1.377623
C6 H10 1.083824
C11 C22 1.296798
H12 C22 1.095566
C13 C22 1.463333
C13 C15 1.396975
C13 C14 1.407862
C14 H17 1.087644
C14 C16 1.379690
C15 H19 1.085192
C15 C18 1.389326
C16 C20 1.412962
C16 O24 1.358912
C18 C20 1.389341
C18 H21 1.083783
C20 O26 1.338168
O24 H25 0.961193
O26 H27 0.966570

Total SCF energy

Value Units
Total Energy -690.29384414717072 Eh
Nuclear Repulsion 931.96065371495888 Eh
Electronic Energy -1622.25454449821177 Eh
One Electron Energy -2768.60498118586156 Eh
Two Electron Energy 1146.35043668764979 Eh
Potential Energy -1377.31491286195751 Eh
Kinetic Energy 687.02106871478679 Eh
Virial Ratio 2.00476371916586
Dispersion correction -0.008776822 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -690.29384415 Eh
Final Single Point Energy -690.30262097
Nuclear Repulsion 931.96065371 Eh
Dispersion correction -0.008776822 Eh

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