GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Closed_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321361
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 H14 0.965452
O1 C2 1.335509
C2 C9 1.495369
C2 O3 1.199759
C4 H39 1.092202
C4 C19 1.488531
C4 C28 1.548531
C4 C5 1.514017
C5 C10 1.387355
C5 C6 1.391454
C6 C7 1.381313
C6 H11 1.082675
C7 C8 1.392421
C7 H12 1.081094
C8 C15 1.481495
C8 C9 1.395276
C9 C10 1.386622
C10 H13 1.083668
C15 O16 1.202292
C15 O17 1.343401
O17 H18 0.964507
C19 C21 1.346953
C19 C20 1.463318
C20 O25 1.189639
C20 O23 1.393719
C21 C22 1.485125
C21 C26 1.421835
C22 O24 1.188318
C22 O23 1.374492
C26 C27 1.359458
C26 H33 1.082245
C27 C30 1.431085
C27 C28 1.516584
C28 H38 1.106478
C28 C29 1.491101
C29 C32 1.335587
C29 H37 1.084068
C30 H34 1.083850
C30 C31 1.349806
C31 C32 1.443965
C31 H35 1.083268
C32 H36 1.082730

Total SCF energy

Value Units
Total Energy -1294.93332693 Eh
Nuclear Repulsion 2358.44241576 Eh
Electronic Energy -3653.37574269 Eh
One Electron Energy -6454.78692586 Eh
Two Electron Energy 2801.41118316 Eh
Potential Energy -2583.44343348 Eh
Kinetic Energy 1288.51010655 Eh
Virial Ratio 2.00498500
Dispersion correction -0.053128859 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.35346 7.56923 -1.78423
y -1.67056 1.30109 -0.36947
z 11.52271 -10.13436 1.38834
μ [Debye] 5.82259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1294.93332693 Eh
Nuclear Repulsion 2358.44241576 Eh
Dispersion correction -0.053128859 Eh

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