GENERAL INFO

Title: Acequinocyl_CONF168_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345269
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C27 1.358500
O1 C17 1.362562
O2 C18 1.213220
O3 C22 1.211815
O4 C27 1.197996
C5 C6 1.527991
C5 C7 1.529180
C5 H30 1.095065
C5 H29 1.094996
C6 H32 1.095021
C6 C8 1.524329
C6 H31 1.094763
C7 H33 1.095097
C7 H34 1.092851
C7 C9 1.525849
C8 H36 1.093915
C8 C10 1.523550
C8 H35 1.095878
C9 H37 1.094854
C9 H38 1.094997
C9 C11 1.526127
C10 H39 1.096116
C10 H40 1.095827
C10 C12 1.523498
C11 H41 1.091413
C11 H42 1.093941
C11 C13 1.536403
C12 H44 1.095620
C12 H43 1.095813
C12 C14 1.523207
C13 H46 1.089197
C13 H45 1.091780
C13 C15 1.499113
C14 C16 1.523523
C14 H47 1.096145
C14 H48 1.095721
C15 C17 1.339065
C15 C18 1.487729
C16 H50 1.094557
C16 H49 1.094725
C16 C21 1.521128
C17 C22 1.482870
C18 C19 1.482319
C19 C20 1.395389
C19 C23 1.389263
C20 C24 1.388876
C20 C22 1.473407
C21 H51 1.091218
C21 H52 1.092263
C21 H53 1.092008
C23 H54 1.081628
C23 C25 1.386537
C24 H55 1.081819
C24 C26 1.385883
C25 C26 1.388362
C25 H56 1.082181
C26 H57 1.081762
C27 C28 1.488796
C28 H60 1.092108
C28 H59 1.089615
C28 H58 1.086395

Solvation input

CPCM Dielectric -0.02642024Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.89745886 Eh
Nuclear Repulsion 2700.59918655 Eh
Electronic Energy -3935.49664541 Eh
One Electron Energy -7047.19312734 Eh
Two Electron Energy 3111.69648193 Eh
Potential Energy -2464.18284471 Eh
Kinetic Energy 1229.28538585 Eh
Virial Ratio 2.00456531
Dispersion correction -0.032807817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.60190 21.68341 0.08152
y 9.39437 -9.03584 0.35853
z 39.79321 -40.01290 -0.21969
μ [Debye] 1.08867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89745886 Eh
Final Single Point Energy -1234.93026668
CPCM Dielectric -0.02642024 Eh
Nuclear Repulsion 2700.59918655 Eh
Dispersion correction -0.032807817 Eh

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