GENERAL INFO

Title: Acequinocyl_CONF282_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345233
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 1.364183
O1 C27 1.357720
O2 C18 1.212698
O3 C22 1.211847
O4 C27 1.198288
C5 C7 1.523240
C5 H30 1.095441
C5 H29 1.095745
C5 C6 1.523787
C6 H31 1.096440
C6 C8 1.522510
C6 H32 1.095488
C7 H33 1.094808
C7 H34 1.092347
C7 C9 1.531924
C8 H35 1.096079
C8 H36 1.095508
C8 C10 1.523135
C9 H38 1.094271
C9 H37 1.092939
C9 C11 1.530471
C10 H39 1.095583
C10 H40 1.096233
C10 C12 1.523167
C11 H41 1.092317
C11 C13 1.540579
C11 H42 1.093697
C12 H43 1.096039
C12 H44 1.094796
C12 C14 1.523980
C13 H45 1.090238
C13 H46 1.090743
C13 C15 1.496320
C14 H48 1.096145
C14 H47 1.094895
C14 C16 1.525929
C15 C18 1.489700
C15 C17 1.337943
C16 H49 1.093656
C16 H50 1.094805
C16 C21 1.522361
C17 C22 1.481149
C18 C19 1.482101
C19 C20 1.395734
C19 C23 1.389152
C20 C22 1.474574
C20 C24 1.389101
C21 H53 1.091280
C21 H51 1.092515
C21 H52 1.090989
C23 C25 1.386841
C23 H54 1.081663
C24 H55 1.081873
C24 C26 1.386302
C25 H56 1.082037
C25 C26 1.388666
C26 H57 1.081907
C27 C28 1.488357
C28 H60 1.092310
C28 H58 1.089309
C28 H59 1.086438

Solvation input

CPCM Dielectric -0.02667328Eh

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 -1234.89382697 Eh
Nuclear Repulsion 2726.26087352 Eh
Electronic Energy -3961.15470049 Eh
One Electron Energy -7098.56244125 Eh
Two Electron Energy 3137.40774076 Eh
Potential Energy -2464.19338282 Eh
Kinetic Energy 1229.29955585 Eh
Virial Ratio 2.00455078
Dispersion correction -0.035018775 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.98682 31.98685 0.00003
y 1.50445 -1.59303 -0.08858
z 34.62756 -34.69116 -0.06360
μ [Debye] 0.27718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89382697 Eh
Final Single Point Energy -1234.92884575
CPCM Dielectric -0.02667328 Eh
Nuclear Repulsion 2726.26087352 Eh
Dispersion correction -0.035018775 Eh

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