GENERAL INFO

Title: Acequinocyl_CONF486_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345188
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 1.362778
O1 C27 1.357471
O2 C18 1.212911
O3 C22 1.211360
O4 C27 1.198600
C5 C6 1.524572
C5 H30 1.093593
C5 H29 1.095929
C5 C7 1.523473
C6 C8 1.526050
C6 H32 1.096338
C6 H31 1.094821
C7 H33 1.094891
C7 C9 1.524355
C7 H34 1.096003
C8 H35 1.095243
C8 C10 1.525621
C8 H36 1.094771
C9 H37 1.094429
C9 C11 1.524530
C9 H38 1.094535
C10 H40 1.095612
C10 C12 1.526280
C10 H39 1.094679
C11 H42 1.091783
C11 H41 1.093731
C11 C13 1.536957
C12 H44 1.094973
C12 C14 1.524107
C12 H43 1.095973
C13 H45 1.089463
C13 H46 1.091815
C13 C15 1.496574
C14 H47 1.094643
C14 C16 1.523670
C14 H48 1.096094
C15 C18 1.488122
C15 C17 1.339664
C16 H50 1.094713
C16 H49 1.094630
C16 C21 1.520800
C17 C22 1.484499
C18 C19 1.482313
C19 C23 1.389274
C19 C20 1.395284
C20 C24 1.389248
C20 C22 1.473713
C21 H53 1.092092
C21 H51 1.092091
C21 H52 1.091320
C23 H54 1.081689
C23 C25 1.386342
C24 C26 1.385687
C24 H55 1.081822
C25 H56 1.081923
C25 C26 1.388494
C26 H57 1.081844
C27 C28 1.489208
C28 H58 1.092303
C28 H59 1.086417
C28 H60 1.089301

Solvation input

CPCM Dielectric -0.02656079Eh

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 -1234.89897844 Eh
Nuclear Repulsion 2590.56014700 Eh
Electronic Energy -3825.45912545 Eh
One Electron Energy -6827.10656451 Eh
Two Electron Energy 3001.64743906 Eh
Potential Energy -2464.19000635 Eh
Kinetic Energy 1229.29102791 Eh
Virial Ratio 2.00456194
Dispersion correction -0.030581296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.44051 37.84617 0.40566
y -34.74088 34.63338 -0.10751
z 51.78438 -51.98584 -0.20146
μ [Debye] 1.18326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89897844 Eh
Final Single Point Energy -1234.92955974
CPCM Dielectric -0.02656079 Eh
Nuclear Repulsion 2590.560147 Eh
Dispersion correction -0.030581296 Eh

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