GENERAL INFO

Title: Acequinocyl_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345278
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 1.362678
O1 C27 1.356855
O2 C18 1.213080
O3 C22 1.211645
O4 C27 1.198445
C5 H29 1.094752
C5 H30 1.093942
C5 C6 1.527902
C5 C7 1.530315
C6 H32 1.095429
C6 H31 1.094712
C6 C8 1.524683
C7 C9 1.525652
C7 H33 1.093831
C7 H34 1.094875
C8 H36 1.095461
C8 H35 1.094822
C8 C10 1.526929
C9 H37 1.094788
C9 H38 1.092027
C9 C11 1.521026
C10 H39 1.094326
C10 H40 1.095751
C10 C12 1.527773
C11 H42 1.091839
C11 H41 1.093632
C11 C13 1.535436
C12 H44 1.093451
C12 C14 1.527037
C12 H43 1.096332
C13 C15 1.497194
C13 H46 1.091912
C13 H45 1.090307
C14 H47 1.096352
C14 H48 1.094271
C14 C16 1.524254
C15 C18 1.487892
C15 C17 1.340284
C16 H50 1.095322
C16 C21 1.520943
C16 H49 1.093901
C17 C22 1.484661
C18 C19 1.482158
C19 C23 1.389103
C19 C20 1.395780
C20 C22 1.473917
C20 C24 1.388994
C21 H52 1.092105
C21 H53 1.092425
C21 H51 1.091190
C23 C25 1.386584
C23 H54 1.081676
C24 C26 1.386105
C24 H55 1.081866
C25 H56 1.081917
C25 C26 1.388244
C26 H57 1.081819
C27 C28 1.489274
C28 H60 1.088879
C28 H58 1.092372
C28 H59 1.086525

Solvation input

CPCM Dielectric -0.02615115Eh

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 -1234.89514688 Eh
Nuclear Repulsion 2842.23533270 Eh
Electronic Energy -4077.13047957 Eh
One Electron Energy -7331.07938339 Eh
Two Electron Energy 3253.94890382 Eh
Potential Energy -2464.17962023 Eh
Kinetic Energy 1229.28447335 Eh
Virial Ratio 2.00456418
Dispersion correction -0.037144554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.15042 12.42456 0.27413
y -10.61533 10.82794 0.21261
z 29.72632 -30.18521 -0.45889
μ [Debye] 1.46221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89514688 Eh
Final Single Point Energy -1234.93229143
CPCM Dielectric -0.02615115 Eh
Nuclear Repulsion 2842.2353327 Eh
Dispersion correction -0.037144554 Eh

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