GENERAL INFO

Title: Acequinocyl_CONF437_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345198
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 1.356070
O1 C17 1.363416
O2 C18 1.212739
O3 C22 1.212075
O4 C27 1.197982
C5 H29 1.095139
C5 C7 1.526633
C5 H30 1.093810
C5 C6 1.526940
C6 H32 1.094361
C6 H31 1.095018
C6 C8 1.527257
C7 H33 1.094518
C7 H34 1.093958
C7 C9 1.527886
C8 H35 1.093669
C8 C10 1.524608
C8 H36 1.095022
C9 H38 1.094541
C9 H37 1.094384
C9 C11 1.531109
C10 C12 1.523998
C10 H39 1.096147
C10 H40 1.095218
C11 H41 1.092199
C11 C13 1.537986
C11 H42 1.091540
C12 H43 1.095653
C12 H44 1.095414
C12 C14 1.522124
C13 H46 1.093577
C13 C15 1.494957
C13 H45 1.089268
C14 H48 1.096104
C14 H47 1.095901
C14 C16 1.523369
C15 C18 1.487479
C15 C17 1.339940
C16 H50 1.095025
C16 H49 1.094495
C16 C21 1.520713
C17 C22 1.482720
C18 C19 1.482319
C19 C20 1.395771
C19 C23 1.389029
C20 C24 1.389327
C20 C22 1.473811
C21 H52 1.092252
C21 H51 1.091988
C21 H53 1.091268
C23 H54 1.081794
C23 C25 1.386525
C24 C26 1.385906
C24 H55 1.081802
C25 H56 1.081951
C25 C26 1.388716
C26 H57 1.081894
C27 C28 1.489150
C28 H59 1.089387
C28 H58 1.086405
C28 H60 1.092042

Solvation input

CPCM Dielectric -0.02679587Eh

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 -1234.89265974 Eh
Nuclear Repulsion 2821.08596521 Eh
Electronic Energy -4055.97862495 Eh
One Electron Energy -7288.61469488 Eh
Two Electron Energy 3232.63606993 Eh
Potential Energy -2464.18378661 Eh
Kinetic Energy 1229.29112687 Eh
Virial Ratio 2.00455672
Dispersion correction -0.037281937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.89656 19.94845 0.05189
y -1.22415 1.46686 0.24272
z 28.58327 -29.02152 -0.43825
μ [Debye] 1.28019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89265974 Eh
Final Single Point Energy -1234.92994168
CPCM Dielectric -0.02679587 Eh
Nuclear Repulsion 2821.08596521 Eh
Dispersion correction -0.037281937 Eh

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