GENERAL INFO

Title: Acequinocyl_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345204
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 1.356391
O1 C17 1.361930
O2 C18 1.213199
O3 C22 1.211623
O4 C27 1.198137
C5 H30 1.094463
C5 H29 1.094035
C5 C7 1.528667
C5 C6 1.525554
C6 H31 1.094543
C6 H32 1.095851
C6 C8 1.523489
C7 C9 1.527648
C7 H34 1.094602
C7 H33 1.094934
C8 C10 1.522912
C8 H35 1.095490
C8 H36 1.095881
C9 C11 1.532648
C9 H38 1.092966
C9 H37 1.090687
C10 C12 1.523191
C10 H40 1.096236
C10 H39 1.095834
C11 C13 1.535975
C11 H41 1.092207
C11 H42 1.092329
C12 H43 1.096259
C12 H44 1.094563
C12 C14 1.523800
C13 H46 1.090339
C13 H45 1.091343
C13 C15 1.500078
C14 H48 1.096171
C14 H47 1.095024
C14 C16 1.526173
C15 C18 1.488361
C15 C17 1.340603
C16 H50 1.094836
C16 C21 1.522257
C16 H49 1.093748
C17 C22 1.482944
C18 C19 1.483551
C19 C23 1.389467
C19 C20 1.395919
C20 C24 1.389529
C20 C22 1.473500
C21 H52 1.092520
C21 H51 1.091264
C21 H53 1.090912
C23 H54 1.081650
C23 C25 1.386455
C24 C26 1.385818
C24 H55 1.081806
C25 H56 1.081969
C25 C26 1.388602
C26 H57 1.081872
C27 C28 1.489191
C28 H59 1.086481
C28 H60 1.088845
C28 H58 1.092348

Solvation input

CPCM Dielectric -0.02684859Eh

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 -1234.89454855 Eh
Nuclear Repulsion 2819.74995829 Eh
Electronic Energy -4054.64450683 Eh
One Electron Energy -7285.76866206 Eh
Two Electron Energy 3231.12415522 Eh
Potential Energy -2464.17941190 Eh
Kinetic Energy 1229.28486335 Eh
Virial Ratio 2.00456337
Dispersion correction -0.037426003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.49124 17.62244 0.13120
y -4.55678 4.78134 0.22457
z 26.08598 -26.50205 -0.41607
μ [Debye] 1.24720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89454855 Eh
Final Single Point Energy -1234.93197455
CPCM Dielectric -0.02684859 Eh
Nuclear Repulsion 2819.74995829 Eh
Dispersion correction -0.037426003 Eh

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