GENERAL INFO

Title: Acequinocyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345170
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 1.355609
O1 C17 1.362993
O2 C18 1.213008
O3 C22 1.212012
O4 C27 1.198281
C5 C6 1.526672
C5 H30 1.095356
C5 H29 1.093613
C5 C7 1.523236
C6 C8 1.525583
C6 H32 1.095048
C6 H31 1.096074
C7 C9 1.528684
C7 H34 1.091298
C7 H33 1.095284
C8 C10 1.523500
C8 H36 1.095496
C8 H35 1.094859
C9 C11 1.529636
C9 H37 1.094362
C9 H38 1.094648
C10 H40 1.095761
C10 C12 1.522902
C10 H39 1.095709
C11 C13 1.537636
C11 H42 1.092680
C11 H41 1.092677
C12 C14 1.522794
C12 H43 1.095954
C12 H44 1.095589
C13 C15 1.496690
C13 H46 1.090444
C13 H45 1.091494
C14 H47 1.095760
C14 C16 1.523526
C14 H48 1.095730
C15 C18 1.488619
C15 C17 1.339928
C16 H49 1.094762
C16 C21 1.520924
C16 H50 1.094840
C17 C22 1.481630
C18 C19 1.482952
C19 C23 1.389187
C19 C20 1.396413
C20 C24 1.388957
C20 C22 1.474263
C21 H53 1.092022
C21 H51 1.091950
C21 H52 1.091317
C23 C25 1.386591
C23 H54 1.081567
C24 C26 1.386123
C24 H55 1.081682
C25 H56 1.081900
C25 C26 1.388211
C26 H57 1.081805
C27 C28 1.489106
C28 H58 1.086484
C28 H59 1.088828
C28 H60 1.092254

Solvation input

CPCM Dielectric -0.02601534Eh

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 -1234.89566356 Eh
Nuclear Repulsion 2785.90337494 Eh
Electronic Energy -4020.79903850 Eh
One Electron Energy -7218.37245558 Eh
Two Electron Energy 3197.57341708 Eh
Potential Energy -2464.18796847 Eh
Kinetic Energy 1229.29230491 Eh
Virial Ratio 2.00455820
Dispersion correction -0.035449869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.22274 22.41276 0.19002
y -5.91265 6.13097 0.21832
z 27.92979 -28.34727 -0.41748
μ [Debye] 1.29122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89566356 Eh
Final Single Point Energy -1234.93111343
CPCM Dielectric -0.02601534 Eh
Nuclear Repulsion 2785.90337494 Eh
Dispersion correction -0.035449869 Eh

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