GENERAL INFO

Title: Acequinocyl_CONF386_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345208
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 C17 1.362983
O1 C27 1.356711
O2 C18 1.212899
O3 C22 1.211444
O4 C27 1.198790
C5 C7 1.523802
C5 H30 1.094683
C5 H29 1.095387
C5 C6 1.523774
C6 C8 1.523845
C6 H32 1.095987
C6 H31 1.095575
C7 C9 1.524039
C7 H33 1.094774
C7 H34 1.095758
C8 H36 1.094525
C8 H35 1.095830
C8 C10 1.524205
C9 C11 1.525680
C9 H38 1.094828
C9 H37 1.094967
C10 C12 1.526706
C10 H40 1.094879
C10 H39 1.096123
C11 H41 1.093899
C11 C13 1.536923
C11 H42 1.091718
C12 H44 1.095026
C12 H43 1.095826
C12 C14 1.524762
C13 C15 1.496674
C13 H46 1.092052
C13 H45 1.089240
C14 C16 1.523821
C14 H48 1.096162
C14 H47 1.094554
C15 C17 1.339699
C15 C18 1.488544
C16 H50 1.094710
C16 H49 1.094576
C16 C21 1.521285
C17 C22 1.484654
C18 C19 1.482649
C19 C20 1.395266
C19 C23 1.389130
C20 C22 1.473201
C20 C24 1.389087
C21 H51 1.091289
C21 H53 1.091998
C21 H52 1.091980
C23 C25 1.386404
C23 H54 1.081573
C24 C26 1.385721
C24 H55 1.081735
C25 H56 1.081910
C25 C26 1.388405
C26 H57 1.081745
C27 C28 1.489164
C28 H58 1.092595
C28 H59 1.086636
C28 H60 1.088119

Solvation input

CPCM Dielectric -0.02656149Eh

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 -1234.90033465 Eh
Nuclear Repulsion 2579.23251973 Eh
Electronic Energy -3814.13285437 Eh
One Electron Energy -6804.41973132 Eh
Two Electron Energy 2990.28687694 Eh
Potential Energy -2464.19018863 Eh
Kinetic Energy 1229.28985398 Eh
Virial Ratio 2.00456400
Dispersion correction -0.029971580 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.61094 36.90841 0.29747
y -37.66331 37.54468 -0.11862
z 49.01352 -49.18575 -0.17223
μ [Debye] 0.92425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.90033465 Eh
Final Single Point Energy -1234.93030623
CPCM Dielectric -0.02656149 Eh
Nuclear Repulsion 2579.23251973 Eh
Dispersion correction -0.029971580 Eh

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