GENERAL INFO

Title: Acequinocyl_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345261
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 1.355883
O1 C17 1.362927
O2 C18 1.213117
O3 C22 1.211783
O4 C27 1.198351
C5 H30 1.095177
C5 C6 1.526595
C5 H29 1.093393
C5 C7 1.523778
C6 C8 1.524991
C6 H32 1.094869
C6 H31 1.095862
C7 C9 1.527356
C7 H34 1.091033
C7 H33 1.095320
C8 C10 1.523442
C8 H36 1.096250
C8 H35 1.094593
C9 C11 1.528804
C9 H37 1.094566
C9 H38 1.094778
C10 H40 1.095912
C10 H39 1.095664
C10 C12 1.523428
C11 C13 1.537091
C11 H42 1.092759
C11 H41 1.092630
C12 C14 1.523705
C12 H43 1.095876
C12 H44 1.094793
C13 C15 1.497978
C13 H46 1.090199
C13 H45 1.091572
C14 H48 1.096027
C14 H47 1.094750
C14 C16 1.526960
C15 C18 1.488836
C15 C17 1.339900
C16 C21 1.522591
C16 H50 1.095167
C16 H49 1.093538
C17 C22 1.481083
C18 C19 1.483354
C19 C23 1.389275
C19 C20 1.396182
C20 C24 1.389022
C20 C22 1.473931
C21 H51 1.091432
C21 H53 1.091042
C21 H52 1.092234
C23 H54 1.081732
C23 C25 1.386725
C24 C26 1.385670
C24 H55 1.081777
C25 H56 1.081983
C25 C26 1.388476
C26 H57 1.081974
C27 C28 1.489496
C28 H59 1.089651
C28 H58 1.086476
C28 H60 1.092416

Solvation input

CPCM Dielectric -0.02652851Eh

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 -1234.89469307 Eh
Nuclear Repulsion 2800.46172958 Eh
Electronic Energy -4035.35642265 Eh
One Electron Energy -7247.35586124 Eh
Two Electron Energy 3211.99943860 Eh
Potential Energy -2464.18438280 Eh
Kinetic Energy 1229.28968973 Eh
Virial Ratio 2.00455955
Dispersion correction -0.036359313 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.99225 19.22486 0.23261
y -1.32394 1.50844 0.18450
z 29.05309 -29.40435 -0.35126
μ [Debye] 1.16903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89469307 Eh
Final Single Point Energy -1234.93105238
CPCM Dielectric -0.02652851 Eh
Nuclear Repulsion 2800.46172958 Eh
Dispersion correction -0.036359313 Eh

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