GENERAL INFO

Title: SP_A16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484559
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O2
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 C6 1.428544
C1 O26 1.311874
C1 C2 1.404722
C2 C3 1.363180
C2 H7 1.082476
C3 C4 1.425739
C3 H8 1.085028
C4 C10 1.564504
C4 C25 1.635212
C4 C5 1.434884
C5 H9 1.084963
C5 C6 1.354617
C6 O28 1.358593
C10 H11 1.081723
C10 H12 1.081882
C10 C25 1.445041
H13 C25 1.083740
C14 C15 1.394964
C14 C25 1.485757
C14 C16 1.392294
C15 H18 1.085607
C15 C17 1.385400
C16 H20 1.084261
C16 C19 1.389747
C17 C21 1.391567
C17 H22 1.083736
C19 C21 1.388089
C19 H23 1.083773
C21 H24 1.083826
O26 H27 0.972596
O28 H29 0.963635

Total SCF energy

Value Units
Total Energy -691.97704078916240 Eh
Nuclear Repulsion 1031.23975622543821 Eh
Electronic Energy -1723.21679595752721 Eh
One Electron Energy -2966.74601373076257 Eh
Two Electron Energy 1243.52921777323536 Eh
Potential Energy -1380.96047251507025 Eh
Kinetic Energy 688.98343172590785 Eh
Virial Ratio 2.00434496524213

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.479484409 -2.176085281 0.303399128
y 6.357129082 -7.191242519 -0.834113437
z 1.259318911 -0.738558011 0.520760900
μ [Debye] 2.615691904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.97704079 Eh
Dispersion correction -0.06754742 Eh
Final Single Point Energy -692.04458821 Eh
Nuclear Repulsion 1031.23975623 Eh

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