GENERAL INFO

Title: Acequinocyl_CONF503_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345184
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 1.364182
O1 C27 1.357202
O2 C18 1.212994
O3 C22 1.211452
O4 C27 1.198774
C5 C7 1.523374
C5 H29 1.095406
C5 H30 1.094573
C5 C6 1.523017
C6 H31 1.095837
C6 H32 1.094317
C6 C8 1.523612
C7 C9 1.523648
C7 H34 1.095803
C7 H33 1.094545
C8 H35 1.094683
C8 H36 1.096178
C8 C10 1.526226
C9 H38 1.094279
C9 C11 1.524663
C9 H37 1.094955
C10 H40 1.094799
C10 C12 1.524991
C10 H39 1.095950
C11 H41 1.093735
C11 C13 1.536685
C11 H42 1.091461
C12 H44 1.096698
C12 C14 1.524736
C12 H43 1.093445
C13 H45 1.089121
C13 H46 1.092267
C13 C15 1.497011
C14 H48 1.094973
C14 H47 1.095920
C14 C16 1.526456
C15 C17 1.339498
C15 C18 1.488331
C16 H50 1.093653
C16 C21 1.522464
C16 H49 1.094705
C17 C22 1.484574
C18 C19 1.482536
C19 C20 1.395324
C19 C23 1.389145
C20 C24 1.389372
C20 C22 1.473278
C21 H52 1.091427
C21 H53 1.092391
C21 H51 1.091378
C23 H54 1.081775
C23 C25 1.386384
C24 C26 1.385714
C24 H55 1.081926
C25 H56 1.081959
C25 C26 1.388620
C26 H57 1.081887
C27 C28 1.489773
C28 H58 1.086863
C28 H59 1.088385
C28 H60 1.092857

Solvation input

CPCM Dielectric -0.02645070Eh

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 -1234.89842919 Eh
Nuclear Repulsion 2623.47116801 Eh
Electronic Energy -3858.36959720 Eh
One Electron Energy -6892.78230166 Eh
Two Electron Energy 3034.41270446 Eh
Potential Energy -2464.19073712 Eh
Kinetic Energy 1229.29230793 Eh
Virial Ratio 2.00456045
Dispersion correction -0.031384042 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.42407 26.56282 0.13875
y -43.25463 43.11039 -0.14424
z 43.44461 -43.70454 -0.25993
μ [Debye] 0.83384

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89842919 Eh
Final Single Point Energy -1234.92981324
CPCM Dielectric -0.0264507 Eh
Nuclear Repulsion 2623.47116801 Eh
Dispersion correction -0.031384042 Eh

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