GENERAL INFO

Title: SP_A11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484554
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 1.395690
C1 C6 1.386325
C1 H26 1.085440
C2 C3 1.391170
C2 O27 1.353094
C3 H7 1.084328
C3 C4 1.389788
C4 C5 1.393081
C4 C10 1.535953
C5 C6 1.388195
C5 H8 1.084229
C6 H9 1.083594
C10 H12 1.090518
C10 C25 1.465190
C10 H11 1.086548
H13 C25 1.088536
C14 C15 1.419895
C14 C25 1.394362
C14 C16 1.420478
C15 C17 1.375916
C15 H18 1.084716
C16 H20 1.082492
C16 C19 1.372887
C17 H22 1.082748
C17 C21 1.395055
C19 H23 1.082904
C19 C21 1.400240
C21 H24 1.084953
O27 H28 0.963622

Total SCF energy

Value Units
Total Energy -616.70548567263779 Eh
Nuclear Repulsion 879.22777005810030 Eh
Electronic Energy -1495.93325993610665 Eh
One Electron Energy -2561.49341040339414 Eh
Two Electron Energy 1065.56015046728749 Eh
Potential Energy -1230.68605004360779 Eh
Kinetic Energy 613.98056437096989 Eh
Virial Ratio 2.00443812306088

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.080702542 1.258855415 0.178152872
y 3.632770572 -1.630174233 2.002596339
z 0.071913627 -0.235485355 -0.163571728
μ [Debye] 5.127182877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.70548567 Eh
Dispersion correction -0.06446106 Eh
Final Single Point Energy -616.76994674 Eh
Nuclear Repulsion 879.22777006 Eh

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