GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Closed_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321360
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 0.965287
O1 C2 1.342982
C2 C21 1.489835
C2 O3 1.198171
C4 C5 1.442908
C4 C9 1.349724
C4 H25 1.083231
C5 C6 1.336844
C5 H26 1.082947
C6 H27 1.083407
C6 C7 1.492327
C7 H28 1.107463
C7 C8 1.517021
C7 C18 1.546581
C8 C9 1.431146
C8 C10 1.358323
C9 H29 1.083845
C10 C11 1.419970
C10 H30 1.082232
C11 C14 1.346899
C11 C12 1.484796
C12 O13 1.372966
C12 O16 1.188444
O13 C15 1.394385
C14 C15 1.465554
C14 C18 1.489151
C15 O17 1.189250
C18 H31 1.100722
C18 C19 1.508110
C19 C24 1.385786
C19 C20 1.390829
C20 H32 1.083228
C20 C21 1.384440
C21 C22 1.397291
C22 C36 1.487299
C22 C23 1.386461
C23 C24 1.386222
C23 H33 1.081760
C24 H34 1.083848
C36 O38 1.199655
C36 O37 1.341663
O37 H39 0.965127

Total SCF energy

Value Units
Total Energy -1294.86625529 Eh
Nuclear Repulsion 2349.62385304 Eh
Electronic Energy -3644.49010833 Eh
One Electron Energy -6437.52213340 Eh
Two Electron Energy 2793.03202507 Eh
Potential Energy -2582.88001830 Eh
Kinetic Energy 1288.01376301 Eh
Virial Ratio 2.00532020
Dispersion correction -0.052314722 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.30016 11.79894 -2.50122
y 1.24899 -1.06829 0.18070
z 10.08043 -8.43349 1.64695
μ [Debye] 7.62589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1294.86625529 Eh
Nuclear Repulsion 2349.62385304 Eh
Dispersion correction -0.052314722 Eh

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