GENERAL INFO

Title: /Testing_functionals_for_UV 1_PBE0_Closed_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321374
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

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 1.349837
C1 H22 1.083324
C1 C2 1.442984
C2 H23 1.082989
C2 C3 1.337010
C3 C4 1.491915
C3 H24 1.083487
C4 C5 1.516097
C4 C15 1.546552
C4 H25 1.107228
C5 C7 1.358080
C5 C6 1.431156
C6 H26 1.083924
C7 H27 1.082307
C7 C8 1.420035
C8 C11 1.347642
C8 C9 1.483453
C9 O13 1.189361
C9 O10 1.371220
O10 C12 1.397329
C11 C12 1.466636
C11 C15 1.489552
C12 O14 1.188861
C15 H28 1.101183
C15 C16 1.509602
C16 C17 1.391397
C16 C21 1.388377
C17 C18 1.384771
C17 H29 1.084696
C18 C19 1.387928
C18 H30 1.083093
C19 C20 1.385558
C19 H31 1.082941
C20 H32 1.083127
C20 C21 1.387197
C21 H33 1.084336

Total SCF energy

Value Units
Total Energy -918.05647635 Eh
Nuclear Repulsion 1559.77290801 Eh
Electronic Energy -2477.82938436 Eh
One Electron Energy -4344.78270641 Eh
Two Electron Energy 1866.95332205 Eh
Potential Energy -1831.39488117 Eh
Kinetic Energy 913.33840482 Eh
Virial Ratio 2.00516574
Dispersion correction -0.043138289 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.38397 10.99196 -2.39201
y -11.14188 10.26190 -0.87997
z 5.42589 -4.58143 0.84446
μ [Debye] 6.82469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.05647635 Eh
Nuclear Repulsion 1559.77290801 Eh
Dispersion correction -0.043138289 Eh

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