GENERAL INFO

Title: Acequinocyl_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345262
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 C27 1.355611
O1 C17 1.362282
O2 C18 1.212932
O3 C22 1.211957
O4 C27 1.198418
C5 H30 1.095482
C5 C6 1.526159
C5 H29 1.093316
C5 C7 1.523646
C6 C8 1.525033
C6 H32 1.095007
C6 H31 1.096143
C7 C9 1.527543
C7 H34 1.091152
C7 H33 1.095768
C8 C10 1.523375
C8 H36 1.096425
C8 H35 1.094730
C9 C11 1.528623
C9 H37 1.094539
C9 H38 1.094710
C10 H40 1.095907
C10 H39 1.095718
C10 C12 1.523158
C11 C13 1.536941
C11 H42 1.092767
C11 H41 1.092444
C12 C14 1.524021
C12 H43 1.095864
C12 H44 1.094806
C13 C15 1.497931
C13 H46 1.090516
C13 H45 1.091933
C14 H48 1.096019
C14 H47 1.094815
C14 C16 1.527047
C15 C18 1.488735
C15 C17 1.340208
C16 C21 1.522395
C16 H50 1.095158
C16 H49 1.093623
C17 C22 1.481615
C18 C19 1.483662
C19 C23 1.389348
C19 C20 1.396012
C20 C24 1.389081
C20 C22 1.473977
C21 H53 1.091460
C21 H52 1.091130
C21 H51 1.092189
C23 H54 1.081494
C23 C25 1.386700
C24 C26 1.385816
C24 H55 1.081596
C25 H56 1.081930
C25 C26 1.388331
C26 H57 1.081852
C27 C28 1.489078
C28 H60 1.088779
C28 H59 1.086549
C28 H58 1.092379

Solvation input

CPCM Dielectric -0.02647198Eh

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 -1234.89462824 Eh
Nuclear Repulsion 2799.43141761 Eh
Electronic Energy -4034.32604584 Eh
One Electron Energy -7245.26925953 Eh
Two Electron Energy 3210.94321369 Eh
Potential Energy -2464.18461735 Eh
Kinetic Energy 1229.28998911 Eh
Virial Ratio 2.00455925
Dispersion correction -0.036396286 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.19013 19.39864 0.20851
y -0.77504 0.95853 0.18349
z 29.14291 -29.48931 -0.34640
μ [Debye] 1.12856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89462824 Eh
Final Single Point Energy -1234.93102452
CPCM Dielectric -0.02647198 Eh
Nuclear Repulsion 2799.43141761 Eh
Dispersion correction -0.036396286 Eh

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