GENERAL INFO

Title: /Testing_functionals_for_UV 1_M062x_Closed_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321386
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 1.343777
C1 H22 1.081829
C1 C2 1.454700
C2 H23 1.081443
C2 C3 1.333834
C3 C4 1.499359
C3 H24 1.082895
C4 C5 1.523054
C4 C15 1.548629
C4 H25 1.105007
C5 C7 1.352360
C5 C6 1.444720
C6 H26 1.082688
C7 H27 1.081278
C7 C8 1.432334
C8 C11 1.340292
C8 C9 1.489391
C9 O13 1.185913
C9 O10 1.373911
O10 C12 1.392467
C11 C12 1.478182
C11 C15 1.494843
C12 O14 1.185389
C15 C16 1.513430
C15 H28 1.099300
C16 C21 1.389515
C16 C17 1.392175
C17 C18 1.386173
C17 H29 1.084261
C18 C19 1.389044
C18 H30 1.081498
C19 C20 1.386746
C19 H31 1.081455
C20 H32 1.081625
C20 C21 1.388442
C21 H33 1.083239

Total SCF energy

Value Units
Total Energy -918.75385757 Eh
Nuclear Repulsion 1559.77290801 Eh
Electronic Energy -2478.52676558 Eh
One Electron Energy -4343.99247478 Eh
Two Electron Energy 1865.46570920 Eh
Potential Energy -1832.61256564 Eh
Kinetic Energy 913.85870807 Eh
Virial Ratio 2.00535657
Dispersion correction -0.002079958 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.25415 11.02904 -2.22510
y -10.97263 10.15482 -0.81780
z 5.73475 -4.87236 0.86239
μ [Debye] 6.41199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.75385757 Eh
Nuclear Repulsion 1559.77290801 Eh
Dispersion correction -0.002079958 Eh

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