GENERAL INFO

Title: Acequinocyl_CONF151_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345274
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 1.363430
O1 C27 1.358027
O2 C18 1.212935
O3 C22 1.212959
O4 C27 1.197768
C5 H30 1.095363
C5 H29 1.094690
C5 C7 1.524897
C5 C6 1.526539
C6 H31 1.096137
C6 C8 1.524917
C6 H32 1.094648
C7 C9 1.528497
C7 H34 1.091693
C7 H33 1.095162
C8 C10 1.524284
C8 H35 1.095315
C8 H36 1.095222
C9 H37 1.094618
C9 H38 1.094570
C9 C11 1.527684
C10 H40 1.094895
C10 C12 1.526746
C10 H39 1.094930
C11 H41 1.091610
C11 H42 1.092783
C11 C13 1.535106
C12 H44 1.095044
C12 H43 1.095449
C12 C14 1.526988
C13 H46 1.089842
C13 C15 1.497046
C13 H45 1.092587
C14 C16 1.523830
C14 H48 1.093990
C14 H47 1.095225
C15 C17 1.338127
C15 C18 1.488563
C16 H49 1.095073
C16 H50 1.093736
C16 C21 1.521630
C17 C22 1.479234
C18 C19 1.483436
C19 C23 1.389300
C19 C20 1.396559
C20 C24 1.389190
C20 C22 1.474091
C21 H53 1.092197
C21 H52 1.092055
C21 H51 1.091283
C23 H54 1.081630
C23 C25 1.386485
C24 C26 1.385973
C24 H55 1.081463
C25 H56 1.081885
C25 C26 1.388189
C26 H57 1.081872
C27 C28 1.489022
C28 H59 1.091711
C28 H60 1.089911
C28 H58 1.086256

Solvation input

CPCM Dielectric -0.02679184Eh

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 -1234.89390587 Eh
Nuclear Repulsion 2816.73377227 Eh
Electronic Energy -4051.62767814 Eh
One Electron Energy -7279.46187448 Eh
Two Electron Energy 3227.83419634 Eh
Potential Energy -2464.19056772 Eh
Kinetic Energy 1229.29666185 Eh
Virial Ratio 2.00455321
Dispersion correction -0.036281697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.30322 18.04799 -0.25522
y -10.56721 10.59977 0.03256
z 30.33699 -29.31540 1.02159
μ [Debye] 2.67776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89390587 Eh
Final Single Point Energy -1234.93018757
CPCM Dielectric -0.02679184 Eh
Nuclear Repulsion 2816.73377227 Eh
Dispersion correction -0.036281697 Eh

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