GENERAL INFO

Title: Acequinocyl_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345273
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 1.357240
O1 C17 1.364796
O2 C18 1.212668
O3 C22 1.212102
O4 C27 1.198856
C5 H29 1.095363
C5 H30 1.095897
C5 C7 1.523723
C5 C6 1.524147
C6 C8 1.523061
C6 H31 1.095493
C6 H32 1.096389
C7 H33 1.092118
C7 H34 1.094812
C7 C9 1.531828
C8 C10 1.523446
C8 H35 1.095487
C8 H36 1.096015
C9 C11 1.530990
C9 H37 1.094225
C9 H38 1.093221
C10 H40 1.095627
C10 H39 1.096102
C10 C12 1.523028
C11 H42 1.092394
C11 C13 1.542147
C11 H41 1.093600
C12 H43 1.095918
C12 H44 1.095583
C12 C14 1.523557
C13 C15 1.496254
C13 H46 1.090241
C13 H45 1.090684
C14 H47 1.096013
C14 H48 1.095721
C14 C16 1.523293
C15 C18 1.489256
C15 C17 1.338407
C16 H50 1.094525
C16 H49 1.094619
C16 C21 1.521125
C17 C22 1.480734
C18 C19 1.481192
C19 C20 1.395300
C19 C23 1.389098
C20 C22 1.474806
C20 C24 1.389239
C21 H51 1.092101
C21 H53 1.091209
C21 H52 1.091960
C23 H54 1.081618
C23 C25 1.386517
C24 H55 1.081826
C24 C26 1.386273
C25 C26 1.388634
C25 H56 1.082038
C26 H57 1.081867
C27 C28 1.488717
C28 H58 1.092071
C28 H60 1.089514
C28 H59 1.086449

Solvation input

CPCM Dielectric -0.02677761Eh

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 -1234.89507584 Eh
Nuclear Repulsion 2714.68031453 Eh
Electronic Energy -3949.57539037 Eh
One Electron Energy -7075.41997608 Eh
Two Electron Energy 3125.84458571 Eh
Potential Energy -2464.18778091 Eh
Kinetic Energy 1229.29270507 Eh
Virial Ratio 2.00455739
Dispersion correction -0.034595426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.57980 33.66323 0.08344
y 2.21867 -2.05864 0.16003
z 34.72912 -34.80655 -0.07743
μ [Debye] 0.49918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89507584 Eh
Final Single Point Energy -1234.92967126
CPCM Dielectric -0.02677761 Eh
Nuclear Repulsion 2714.68031453 Eh
Dispersion correction -0.034595426 Eh

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