GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Open_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321356
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 H35 0.965482
O1 C2 1.336983
C2 O3 1.199149
C2 C23 1.492874
C4 C9 1.384124
C4 C5 1.387036
C4 H25 1.082840
C5 H26 1.082885
C5 C6 1.389220
C6 C7 1.382962
C6 H27 1.083051
C7 H28 1.082893
C7 C8 1.397890
C8 C9 1.397291
C8 C10 1.455235
C9 H29 1.083831
C10 H30 1.087754
C10 C11 1.345527
C11 C14 1.457779
C11 C12 1.480982
C12 O13 1.375967
C12 O16 1.189238
O13 C15 1.376127
C14 C15 1.484176
C14 C18 1.352617
C15 O17 1.191843
C18 C19 1.447653
C18 H31 1.084563
C19 C24 1.401285
C19 C20 1.401921
C20 H32 1.083866
C20 C21 1.380079
C21 H33 1.081540
C21 C22 1.388369
C22 C23 1.397398
C22 C36 1.486956
C23 C24 1.383000
C24 H34 1.079173
C36 O37 1.199597
C36 O38 1.341583
O38 H39 0.965231

Total SCF energy

Value Units
Total Energy -1294.99214710 Eh
Nuclear Repulsion 2232.02675779 Eh
Electronic Energy -3527.01890489 Eh
One Electron Energy -6202.05274868 Eh
Two Electron Energy 2675.03384379 Eh
Potential Energy -2583.37851798 Eh
Kinetic Energy 1288.38637088 Eh
Virial Ratio 2.00512717
Dispersion correction -0.048811668 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58455 2.17704 -0.40750
y 14.23651 -12.71451 1.52200
z -14.22962 11.62147 -2.60815
μ [Debye] 7.74519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1294.9921471 Eh
Nuclear Repulsion 2232.02675779 Eh
Dispersion correction -0.048811668 Eh

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