GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321347
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 C2 1.341323
O1 H14 0.964910
C2 O3 1.200973
C2 C9 1.485494
C4 H19 1.087306
C4 C20 1.343555
C4 C5 1.459594
C5 C6 1.395793
C5 C10 1.393341
C6 C7 1.381078
C6 H11 1.082693
C7 C8 1.389173
C7 H12 1.082442
C8 C15 1.492972
C8 C9 1.396255
C9 C10 1.388834
C10 H13 1.082192
C15 O16 1.200018
C15 O17 1.336022
O17 H18 0.965474
C20 C23 1.484044
C20 C21 1.457803
C21 C24 1.355354
C21 C22 1.478891
C22 O33 1.191715
C22 O31 1.382597
C23 O31 1.371576
C23 O32 1.189537
C24 H34 1.084404
C24 C25 1.443335
C25 C28 1.402716
C25 C26 1.403875
C26 C27 1.386475
C26 H35 1.085889
C27 C36 1.498332
C27 C30 1.391061
C28 C29 1.380053
C28 H39 1.078731
C29 H38 1.083083
C29 C30 1.389723
C30 H37 1.084374
C36 H40 1.089704
C36 H41 1.092118
C36 H42 1.092067

Total SCF energy

Value Units
Total Energy -1334.06368334 Eh
Nuclear Repulsion 2431.25502436 Eh
Electronic Energy -3765.31870770 Eh
One Electron Energy -6651.12800310 Eh
Two Electron Energy 2885.80929540 Eh
Potential Energy -2664.45571967 Eh
Kinetic Energy 1330.39203632 Eh
Virial Ratio 2.00275982
Dispersion correction -0.052149113 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.97883 -5.56632 0.41251
y 1.78485 -3.21965 -1.43480
z -19.80913 18.66864 -1.14049
μ [Debye] 4.77530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1334.06368334 Eh
Nuclear Repulsion 2431.25502436 Eh
Dispersion correction -0.052149113 Eh

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