GENERAL INFO

Title: Acequinocyl_CONF280_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345234
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 1.364249
O1 C27 1.357212
O2 C18 1.212808
O3 C22 1.212130
O4 C27 1.198787
C5 H29 1.094669
C5 C6 1.527462
C5 H30 1.094634
C5 C7 1.527262
C6 H32 1.095029
C6 C8 1.523923
C6 H31 1.095068
C7 C9 1.522589
C7 H34 1.094879
C7 H33 1.094797
C8 H35 1.095855
C8 C10 1.525825
C8 H36 1.094217
C9 C11 1.522533
C9 H38 1.093608
C9 H37 1.095139
C10 H39 1.096480
C10 C12 1.527365
C10 H40 1.094475
C11 H41 1.093428
C11 H42 1.092933
C11 C13 1.534384
C12 H44 1.093650
C12 H43 1.096186
C12 C14 1.525989
C13 H45 1.089870
C13 H46 1.091401
C13 C15 1.498908
C14 H48 1.095931
C14 H47 1.093516
C14 C16 1.525801
C15 C17 1.338419
C15 C18 1.488508
C16 H50 1.094765
C16 C21 1.521924
C16 H49 1.093695
C17 C22 1.481936
C18 C19 1.483304
C19 C20 1.395410
C19 C23 1.389586
C20 C22 1.472675
C20 C24 1.389313
C21 H51 1.091372
C21 H52 1.092847
C21 H53 1.090919
C23 C25 1.386276
C23 H54 1.081638
C24 C26 1.385595
C24 H55 1.081694
C25 H56 1.081947
C25 C26 1.388496
C26 H57 1.081849
C27 C28 1.488676
C28 H60 1.086357
C28 H59 1.089055
C28 H58 1.091899

Solvation input

CPCM Dielectric -0.02618268Eh

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 -1234.89641391 Eh
Nuclear Repulsion 2826.59803235 Eh
Electronic Energy -4061.49444626 Eh
One Electron Energy -7299.86698201 Eh
Two Electron Energy 3238.37253575 Eh
Potential Energy -2464.19554359 Eh
Kinetic Energy 1229.29912969 Eh
Virial Ratio 2.00455323
Dispersion correction -0.036027850 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.51430 12.73682 0.22252
y -32.26845 32.84680 0.57835
z -4.22174 4.27159 0.04985
μ [Debye] 1.58018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89641391 Eh
Final Single Point Energy -1234.93244176
CPCM Dielectric -0.02618268 Eh
Nuclear Repulsion 2826.59803235 Eh
Dispersion correction -0.036027850 Eh

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