GENERAL INFO

Title: /Testing_functionals_for_UV 1_PBE0_open_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321373
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 1.384269
C1 H22 1.082903
C1 C2 1.387055
C2 C3 1.389243
C2 H23 1.082926
C3 C4 1.382594
C3 H24 1.083065
C4 C5 1.398211
C4 H25 1.082473
C5 C7 1.455019
C5 C6 1.397590
C6 H26 1.083879
C7 H27 1.087574
C7 C8 1.345868
C8 C11 1.457751
C8 C9 1.480844
C9 O13 1.190050
C9 O10 1.374756
O10 C12 1.379147
C11 C15 1.354077
C11 C12 1.480713
C12 O14 1.192320
C15 C16 1.445516
C15 H28 1.085004
C16 C17 1.405163
C16 C21 1.402131
C17 C18 1.380920
C17 H29 1.084358
C18 C19 1.387785
C18 H30 1.082824
C19 H31 1.083223
C19 C20 1.388787
C20 C21 1.382539
C20 H32 1.083020
C21 H33 1.078993

Total SCF energy

Value Units
Total Energy -918.08129061 Eh
Nuclear Repulsion 1480.18775283 Eh
Electronic Energy -2398.26904344 Eh
One Electron Energy -4185.64969702 Eh
Two Electron Energy 1787.38065358 Eh
Potential Energy -1831.47024936 Eh
Kinetic Energy 913.38895875 Eh
Virial Ratio 2.00513728
Dispersion correction -0.039818542 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.16675 11.89735 -2.26939
y -11.48887 9.86238 -1.62648
z 1.59128 -1.30367 0.28761
μ [Debye] 7.13441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.08129061 Eh
Nuclear Repulsion 1480.18775283 Eh
Dispersion correction -0.039818542 Eh

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