GENERAL INFO

Title: Acequinocyl_CONF260_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345240
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 1.363327
O1 C27 1.357428
O2 C18 1.212966
O3 C22 1.211617
O4 C27 1.198277
C5 H30 1.094620
C5 H29 1.094796
C5 C6 1.524150
C5 C7 1.530838
C6 H32 1.095425
C6 C8 1.524503
C6 H31 1.094868
C7 C9 1.527601
C7 H33 1.094406
C7 H34 1.094841
C8 C10 1.527388
C8 H36 1.095115
C8 H35 1.095890
C9 H37 1.094028
C9 H38 1.091555
C9 C11 1.524515
C10 H40 1.096158
C10 H39 1.093615
C10 C12 1.525921
C11 H41 1.093026
C11 C13 1.536405
C11 H42 1.091225
C12 C14 1.525773
C12 H44 1.093588
C12 H43 1.095890
C13 H46 1.092122
C13 C15 1.497034
C13 H45 1.090137
C14 H48 1.095155
C14 C16 1.523573
C14 H47 1.095985
C15 C17 1.339730
C15 C18 1.489418
C16 C21 1.521197
C16 H50 1.095113
C16 H49 1.093719
C17 C22 1.484845
C18 C19 1.481961
C19 C23 1.389207
C19 C20 1.395310
C20 C22 1.473761
C20 C24 1.389267
C21 H51 1.092410
C21 H52 1.092129
C21 H53 1.091270
C23 H54 1.081787
C23 C25 1.386554
C24 C26 1.386280
C24 H55 1.081801
C25 H56 1.081983
C25 C26 1.388642
C26 H57 1.082033
C27 C28 1.489019
C28 H60 1.089335
C28 H58 1.092360
C28 H59 1.086523

Solvation input

CPCM Dielectric -0.02685318Eh

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 -1234.89511883 Eh
Nuclear Repulsion 2826.06007563 Eh
Electronic Energy -4060.95519447 Eh
One Electron Energy -7298.36560670 Eh
Two Electron Energy 3237.41041223 Eh
Potential Energy -2464.18278160 Eh
Kinetic Energy 1229.28766277 Eh
Virial Ratio 2.00456155
Dispersion correction -0.036937875 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.01074 16.18620 0.17546
y -4.48678 4.69313 0.20635
z 29.22418 -29.47454 -0.25037
μ [Debye] 0.93755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89511883 Eh
Final Single Point Energy -1234.93205671
CPCM Dielectric -0.02685318 Eh
Nuclear Repulsion 2826.06007563 Eh
Dispersion correction -0.036937875 Eh

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