GENERAL INFO

Title: Acequinocyl_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345287
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 1.364601
O1 C27 1.358322
O2 C18 1.213188
O3 C22 1.212358
O4 C27 1.197669
C5 H30 1.095391
C5 C6 1.526796
C5 H29 1.094443
C5 C7 1.524610
C6 H31 1.095715
C6 C8 1.524619
C6 H32 1.094827
C7 C9 1.527045
C7 H33 1.095158
C7 H34 1.091678
C8 C10 1.524151
C8 H35 1.092967
C8 H36 1.096959
C9 C11 1.527029
C9 H37 1.094959
C9 H38 1.095093
C10 H40 1.096061
C10 H39 1.094934
C10 C12 1.526822
C11 H42 1.092693
C11 C13 1.535495
C11 H41 1.091593
C12 H44 1.096224
C12 H43 1.093683
C12 C14 1.525575
C13 C15 1.498899
C13 H46 1.089194
C13 H45 1.092574
C14 C16 1.526900
C14 H47 1.096363
C14 H48 1.093495
C15 C18 1.488601
C15 C17 1.338457
C16 C21 1.522523
C16 H49 1.094728
C16 H50 1.093663
C17 C22 1.479999
C18 C19 1.483473
C19 C23 1.389593
C19 C20 1.396306
C20 C24 1.389001
C20 C22 1.473564
C21 H51 1.092451
C21 H52 1.091301
C21 H53 1.090969
C23 H54 1.081886
C23 C25 1.386344
C24 H55 1.082000
C24 C26 1.385648
C25 H56 1.081911
C25 C26 1.388718
C26 H57 1.081811
C27 C28 1.489515
C28 H59 1.090129
C28 H60 1.086339
C28 H58 1.091868

Solvation input

CPCM Dielectric -0.02713680Eh

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 -1234.89365819 Eh
Nuclear Repulsion 2796.71107575 Eh
Electronic Energy -4031.60473394 Eh
One Electron Energy -7239.24224688 Eh
Two Electron Energy 3207.63751294 Eh
Potential Energy -2464.18532740 Eh
Kinetic Energy 1229.29166921 Eh
Virial Ratio 2.00455709
Dispersion correction -0.036282021 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.48965 19.23823 -0.25142
y 3.02784 -3.14512 -0.11728
z 33.76476 -32.96441 0.80035
μ [Debye] 2.15308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89365819 Eh
Final Single Point Energy -1234.92994021
CPCM Dielectric -0.0271368 Eh
Nuclear Repulsion 2796.71107575 Eh
Dispersion correction -0.036282021 Eh

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