GENERAL INFO

Title: Acequinocyl_CONF215_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345252
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 1.364861
O1 C27 1.356598
O2 C18 1.212659
O3 C22 1.212044
O4 C27 1.198293
C5 H29 1.095848
C5 C7 1.523802
C5 H30 1.095335
C5 C6 1.524423
C6 C8 1.523210
C6 H31 1.096438
C6 H32 1.095562
C7 H34 1.092075
C7 H33 1.094908
C7 C9 1.531675
C8 H35 1.094781
C8 H36 1.095726
C8 C10 1.525030
C9 H37 1.092811
C9 H38 1.094207
C9 C11 1.530331
C10 C12 1.526392
C10 H39 1.094600
C10 H40 1.096252
C11 H41 1.092157
C11 C13 1.541245
C11 H42 1.093303
C12 C14 1.524676
C12 H44 1.095612
C12 H43 1.094607
C13 H45 1.090242
C13 H46 1.090488
C13 C15 1.495663
C14 C16 1.523747
C14 H47 1.096390
C14 H48 1.094754
C15 C18 1.489455
C15 C17 1.337837
C16 H49 1.094583
C16 C21 1.521389
C16 H50 1.094546
C17 C22 1.480816
C18 C19 1.481096
C19 C23 1.388856
C19 C20 1.395498
C20 C22 1.474698
C20 C24 1.389261
C21 H53 1.091260
C21 H52 1.092134
C21 H51 1.092226
C23 C25 1.386687
C23 H54 1.081764
C24 C26 1.386189
C24 H55 1.081973
C25 H56 1.081897
C25 C26 1.388620
C26 H57 1.082124
C27 C28 1.488871
C28 H59 1.086410
C28 H58 1.089549
C28 H60 1.092161

Solvation input

CPCM Dielectric -0.02661464Eh

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 -1234.89393201 Eh
Nuclear Repulsion 2738.38314550 Eh
Electronic Energy -3973.27707751 Eh
One Electron Energy -7122.82694030 Eh
Two Electron Energy 3149.54986279 Eh
Potential Energy -2464.19241108 Eh
Kinetic Energy 1229.29847906 Eh
Virial Ratio 2.00455174
Dispersion correction -0.035276134 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.75198 31.70982 -0.04216
y -3.37462 3.26282 -0.11180
z 32.71102 -32.84903 -0.13801
μ [Debye] 0.46400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89393201 Eh
Final Single Point Energy -1234.92920815
CPCM Dielectric -0.02661464 Eh
Nuclear Repulsion 2738.3831455 Eh
Dispersion correction -0.035276134 Eh

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