GENERAL INFO

Title: Acequinocyl_CONF290_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345231
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 1.357035
O1 C17 1.363996
O2 C18 1.213015
O3 C22 1.211972
O4 C27 1.199111
C5 C6 1.524118
C5 H30 1.095510
C5 C7 1.524735
C5 H29 1.093429
C6 H32 1.094993
C6 C8 1.527613
C6 H31 1.094843
C7 H34 1.095012
C7 C9 1.526336
C7 H33 1.095527
C8 H35 1.094919
C8 H36 1.094961
C8 C10 1.526807
C9 H37 1.093323
C9 H38 1.092692
C9 C11 1.537852
C10 H40 1.095070
C10 H39 1.093923
C10 C12 1.523968
C11 H42 1.091643
C11 H41 1.091508
C11 C13 1.536749
C12 H43 1.095024
C12 C14 1.523771
C12 H44 1.096099
C13 C15 1.496847
C13 H45 1.092629
C13 H46 1.089911
C14 H48 1.095974
C14 C16 1.523006
C14 H47 1.095570
C15 C18 1.488736
C15 C17 1.339614
C16 C21 1.521326
C16 H49 1.094702
C16 H50 1.094616
C17 C22 1.484671
C18 C19 1.482557
C19 C23 1.389073
C19 C20 1.395000
C20 C24 1.389331
C20 C22 1.472318
C21 H53 1.092230
C21 H51 1.092212
C21 H52 1.091290
C23 H54 1.081765
C23 C25 1.386650
C24 C26 1.385685
C24 H55 1.081748
C25 C26 1.388734
C25 H56 1.081949
C26 H57 1.081837
C27 C28 1.488622
C28 H59 1.088902
C28 H58 1.092485
C28 H60 1.086535

Solvation input

CPCM Dielectric -0.02582763Eh

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 -1234.89366928 Eh
Nuclear Repulsion 2861.88069995 Eh
Electronic Energy -4096.77436923 Eh
One Electron Energy -7370.52164753 Eh
Two Electron Energy 3273.74727830 Eh
Potential Energy -2464.17488672 Eh
Kinetic Energy 1229.28121744 Eh
Virial Ratio 2.00456564
Dispersion correction -0.037874211 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.31416 15.51832 0.20416
y -16.45675 16.62919 0.17244
z -24.29328 24.59078 0.29751
μ [Debye] 1.01649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89366928 Eh
Final Single Point Energy -1234.93154349
CPCM Dielectric -0.02582763 Eh
Nuclear Repulsion 2861.88069995 Eh
Dispersion correction -0.037874211 Eh

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