GENERAL INFO

Title: Acequinocyl_CONF313_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345224
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 1.363857
O1 C27 1.357402
O2 C18 1.213067
O3 C22 1.212223
O4 C27 1.198149
C5 C6 1.526379
C5 C7 1.522573
C5 H30 1.095884
C5 H29 1.094759
C6 H31 1.094423
C6 H32 1.095665
C6 C8 1.525341
C7 H33 1.090899
C7 C9 1.525512
C7 H34 1.095558
C8 C10 1.524241
C8 H36 1.095127
C8 H35 1.094814
C9 H37 1.094719
C9 H38 1.094409
C9 C11 1.528785
C10 C12 1.526330
C10 H39 1.094715
C10 H40 1.095771
C11 H41 1.092760
C11 H42 1.091867
C11 C13 1.536715
C12 H43 1.093968
C12 H44 1.096391
C12 C14 1.525038
C13 C15 1.496552
C13 H46 1.089807
C13 H45 1.091981
C14 C16 1.526714
C14 H48 1.093833
C14 H47 1.096450
C15 C18 1.487499
C15 C17 1.338294
C16 C21 1.522380
C16 H49 1.094719
C16 H50 1.093739
C17 C22 1.479750
C18 C19 1.482405
C19 C23 1.389407
C19 C20 1.396214
C20 C24 1.389142
C20 C22 1.475161
C21 H53 1.092079
C21 H51 1.091144
C21 H52 1.090513
C23 H54 1.081647
C23 C25 1.386079
C24 C26 1.385876
C24 H55 1.081833
C25 C26 1.388351
C25 H56 1.081868
C26 H57 1.081799
C27 C28 1.489436
C28 H58 1.089478
C28 H59 1.086336
C28 H60 1.091204

Solvation input

CPCM Dielectric -0.02730431Eh

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 -1234.89427166 Eh
Nuclear Repulsion 2745.38582765 Eh
Electronic Energy -3980.28009932 Eh
One Electron Energy -7136.54518267 Eh
Two Electron Energy 3156.26508336 Eh
Potential Energy -2464.20451840 Eh
Kinetic Energy 1229.31024673 Eh
Virial Ratio 2.00454240
Dispersion correction -0.034420585 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.71245 22.46776 -0.24470
y 5.95583 -6.16321 -0.20739
z 36.25727 -35.32666 0.93061
μ [Debye] 2.50198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89427166 Eh
Final Single Point Energy -1234.92869225
CPCM Dielectric -0.02730431 Eh
Nuclear Repulsion 2745.38582765 Eh
Dispersion correction -0.034420585 Eh

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