GENERAL INFO

Title: /Testing_functionals_for_UV 1_wB97x_Closed_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321367
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.341258
C1 H22 1.083949
C1 C2 1.459989
C2 H23 1.083580
C2 C3 1.332947
C3 C4 1.501870
C3 H24 1.083818
C4 C5 1.522457
C4 C15 1.548898
C4 H25 1.103737
C5 C7 1.348939
C5 C6 1.452604
C6 H26 1.084287
C7 H27 1.082559
C7 C8 1.439255
C8 C11 1.338792
C8 C9 1.491974
C9 O13 1.189679
C9 O10 1.380043
O10 C12 1.399302
C11 C12 1.482127
C11 C15 1.497429
C12 O14 1.188409
C15 H28 1.099124
C15 C16 1.515705
C16 C17 1.392718
C16 C21 1.389595
C17 C18 1.387010
C17 H29 1.085268
C18 C19 1.390420
C18 H30 1.083769
C19 C20 1.387641
C19 H31 1.083648
C20 H32 1.083838
C20 C21 1.389882
C21 H33 1.084856

Total SCF energy

Value Units
Total Energy -919.39332644 Eh
Nuclear Repulsion 1559.77290801 Eh
Electronic Energy -2479.16623445 Eh
One Electron Energy -4344.29608087 Eh
Two Electron Energy 1865.12984643 Eh
Potential Energy -1834.54715368 Eh
Kinetic Energy 915.15382724 Eh
Virial Ratio 2.00463255
Dispersion correction -0.089727850 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.39265 11.20321 -2.18944
y -11.02311 10.19066 -0.83245
z 5.54285 -4.72259 0.82026
μ [Debye] 6.30831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -919.39332644 Eh
Nuclear Repulsion 1559.77290801 Eh
Dispersion correction -0.089727850 Eh

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