GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321348
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C21H14O7
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 0.965452
O1 C2 1.336977
C2 O3 1.199149
C2 C23 1.492736
C4 C9 1.390465
C4 C5 1.390285
C4 C25 1.497881
C5 H26 1.083971
C5 C6 1.389471
C6 C7 1.380966
C6 H27 1.083160
C7 H28 1.082533
C7 C8 1.398369
C8 C9 1.394753
C8 C10 1.455277
C9 H29 1.085269
C10 H30 1.087720
C10 C11 1.345677
C11 C14 1.457831
C11 C12 1.480476
C12 O13 1.376403
C12 O16 1.189338
O13 C15 1.375987
C14 C15 1.484004
C14 C18 1.352506
C15 O17 1.191943
C18 C19 1.447635
C18 H31 1.084498
C19 C24 1.401221
C19 C20 1.401917
C20 C21 1.380060
C20 H32 1.083860
C21 H33 1.081539
C21 C22 1.388413
C22 C23 1.397306
C22 C36 1.486843
C23 C24 1.382985
C24 H34 1.079193
C25 H40 1.089603
C25 H42 1.092161
C25 H41 1.092292
C36 O37 1.199625
C36 O38 1.341673
O38 H39 0.965186

Total SCF energy

Value Units
Total Energy -1334.06352635 Eh
Nuclear Repulsion 2411.65879824 Eh
Electronic Energy -3745.72232459 Eh
One Electron Energy -6612.20587997 Eh
Two Electron Energy 2866.48355537 Eh
Potential Energy -2664.45175008 Eh
Kinetic Energy 1330.38822372 Eh
Virial Ratio 2.00276258
Dispersion correction -0.051766011 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.38030 5.86423 -0.51607
y 24.14085 -22.41667 1.72418
z -18.08169 15.39525 -2.68644
μ [Debye] 8.21912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1334.06352635 Eh
Nuclear Repulsion 2411.65879824 Eh
Dispersion correction -0.051766011 Eh

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