GENERAL INFO

Title: Acequinocyl_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345291
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 1.363225
O1 C27 1.357300
O2 C18 1.212856
O3 C22 1.211488
O4 C27 1.198496
C5 H29 1.094667
C5 H30 1.094111
C5 C6 1.527288
C5 C7 1.531513
C6 H31 1.095570
C6 H32 1.095134
C6 C8 1.523831
C7 C9 1.525552
C7 H33 1.094202
C7 H34 1.094753
C8 H36 1.095471
C8 H35 1.094338
C8 C10 1.526514
C9 H37 1.094627
C9 H38 1.091135
C9 C11 1.522163
C10 H40 1.096739
C10 H39 1.095480
C10 C12 1.523348
C11 H41 1.093256
C11 H42 1.091691
C11 C13 1.537574
C12 H44 1.095837
C12 H43 1.095554
C12 C14 1.523659
C13 H46 1.092179
C13 C15 1.497516
C13 H45 1.090243
C14 C16 1.523514
C14 H48 1.095740
C14 H47 1.095551
C15 C18 1.487962
C15 C17 1.340246
C16 H50 1.094727
C16 C21 1.521069
C16 H49 1.094585
C17 C22 1.484506
C18 C19 1.482118
C19 C23 1.388712
C19 C20 1.395497
C20 C24 1.388885
C20 C22 1.473198
C21 H52 1.092010
C21 H51 1.091315
C21 H53 1.092362
C23 C25 1.386794
C23 H54 1.081599
C24 C26 1.386262
C24 H55 1.081891
C25 C26 1.388303
C25 H56 1.081892
C26 H57 1.081874
C27 C28 1.489053
C28 H60 1.088989
C28 H58 1.092341
C28 H59 1.086422

Solvation input

CPCM Dielectric -0.02644195Eh

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 -1234.89587277 Eh
Nuclear Repulsion 2829.69700426 Eh
Electronic Energy -4064.59287703 Eh
One Electron Energy -7305.80462245 Eh
Two Electron Energy 3241.21174542 Eh
Potential Energy -2464.18600914 Eh
Kinetic Energy 1229.29013637 Eh
Virial Ratio 2.00456014
Dispersion correction -0.036695274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.84862 16.03795 0.18933
y -8.76811 8.88112 0.11301
z 27.97962 -28.17666 -0.19704
μ [Debye] 0.75163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89587277 Eh
Final Single Point Energy -1234.93256805
CPCM Dielectric -0.02644195 Eh
Nuclear Repulsion 2829.69700426 Eh
Dispersion correction -0.036695274 Eh

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