GENERAL INFO

Title: Acequinocyl_CONF167_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345270
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 1.354929
O1 C17 1.363722
O2 C18 1.212739
O3 C22 1.212196
O4 C27 1.198846
C5 H30 1.095265
C5 H29 1.094037
C5 C7 1.523946
C5 C6 1.527490
C6 H31 1.094886
C6 C8 1.528542
C6 H32 1.094149
C7 H33 1.095716
C7 H34 1.093086
C7 C9 1.526000
C8 H36 1.094461
C8 C10 1.525277
C8 H35 1.095056
C9 H38 1.095067
C9 H37 1.093914
C9 C11 1.529837
C10 H40 1.094855
C10 H39 1.095036
C10 C12 1.523931
C11 H41 1.092265
C11 H42 1.092182
C11 C13 1.537466
C12 H43 1.095126
C12 H44 1.095372
C12 C14 1.525317
C13 C15 1.495850
C13 H46 1.093158
C13 H45 1.089528
C14 H47 1.096243
C14 H48 1.094702
C14 C16 1.525981
C15 C18 1.488055
C15 C17 1.339888
C16 H49 1.094800
C16 H50 1.093742
C16 C21 1.522415
C17 C22 1.483503
C18 C19 1.482046
C19 C23 1.389334
C19 C20 1.395247
C20 C24 1.389251
C20 C22 1.473686
C21 H53 1.091024
C21 H52 1.091368
C21 H51 1.092461
C23 H54 1.081738
C23 C25 1.386324
C24 C26 1.385760
C24 H55 1.081847
C25 H56 1.081939
C25 C26 1.388703
C26 H57 1.081878
C27 C28 1.488589
C28 H58 1.089203
C28 H59 1.092472
C28 H60 1.086389

Solvation input

CPCM Dielectric -0.02600917Eh

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 -1234.89385695 Eh
Nuclear Repulsion 2841.69126018 Eh
Electronic Energy -4076.58511713 Eh
One Electron Energy -7330.25609532 Eh
Two Electron Energy 3253.67097819 Eh
Potential Energy -2464.18009431 Eh
Kinetic Energy 1229.28623736 Eh
Virial Ratio 2.00456169
Dispersion correction -0.037391784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.79467 19.00715 0.21248
y -14.30547 14.47410 0.16863
z 29.27765 -29.69636 -0.41871
μ [Debye] 1.26811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89385695 Eh
Final Single Point Energy -1234.93124873
CPCM Dielectric -0.02600917 Eh
Nuclear Repulsion 2841.69126018 Eh
Dispersion correction -0.037391784 Eh

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