GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Open_4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321354
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C20H12O7
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
O1 C2 1.339341
O1 H17 0.965897
C2 O3 1.196787
C2 C11 1.498047
C4 C22 1.484650
C4 C6 1.344409
C4 C5 1.457452
C5 C23 1.479800
C5 C24 1.355617
C6 C7 1.455998
C6 H13 1.087355
C7 C12 1.396034
C7 C8 1.395745
C8 H14 1.083215
C8 C9 1.380965
C9 H15 1.081094
C9 C10 1.391687
C10 C18 1.479765
C10 C11 1.397484
C11 C12 1.381953
C12 H16 1.082613
C18 O20 1.342056
C18 O19 1.202714
O20 H21 0.964607
C22 O31 1.370688
C22 O32 1.189384
C23 O33 1.191655
C23 O31 1.381223
C24 C25 1.443928
C24 H35 1.084300
C25 C27 1.402773
C25 C26 1.406088
C26 C29 1.380568
C26 H34 1.084178
C27 C28 1.382087
C27 H36 1.078882
C28 H37 1.082940
C28 C30 1.389102
C29 H39 1.082756
C29 C30 1.387790
C30 H38 1.083217

Total SCF energy

Value Units
Total Energy -1294.95154198 Eh
Nuclear Repulsion 2278.73802523 Eh
Electronic Energy -3573.68956721 Eh
One Electron Energy -6295.46430024 Eh
Two Electron Energy 2721.77473303 Eh
Potential Energy -2583.53724933 Eh
Kinetic Energy 1288.58570735 Eh
Virial Ratio 2.00494017
Dispersion correction -0.049839498 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.89179 -7.10173 1.79007
y -8.40313 6.70820 -1.69493
z 3.23032 -4.09597 -0.86565
μ [Debye] 6.64109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1294.95154198 Eh
Final Single Point Energy -1295.05972338
Nuclear Repulsion 2278.73802523 Eh
Dispersion correction -0.049839498 Eh

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