GENERAL INFO

Title: Acequinocyl_CONF232_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345246
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 1.363302
O1 C27 1.357063
O2 C18 1.212780
O3 C22 1.211533
O4 C27 1.198187
C5 H29 1.094069
C5 C6 1.527335
C5 H30 1.094635
C5 C7 1.530719
C6 H32 1.094259
C6 C8 1.523954
C6 H31 1.094943
C7 C9 1.525840
C7 H34 1.093810
C7 H33 1.094732
C8 H35 1.095733
C8 H36 1.095115
C8 C10 1.524724
C9 H38 1.093998
C9 H37 1.092871
C9 C11 1.523986
C10 C12 1.523319
C10 H40 1.095694
C10 H39 1.096398
C11 H42 1.093573
C11 C13 1.537569
C11 H41 1.092790
C12 H44 1.095655
C12 C14 1.523788
C12 H43 1.096036
C13 H46 1.090435
C13 H45 1.090204
C13 C15 1.497035
C14 H48 1.095619
C14 H47 1.095693
C14 C16 1.523264
C15 C17 1.338926
C15 C18 1.487966
C16 C21 1.521268
C16 H49 1.094846
C16 H50 1.094539
C17 C22 1.482877
C18 C19 1.482184
C19 C23 1.389000
C19 C20 1.395696
C20 C24 1.388999
C20 C22 1.474714
C21 H53 1.092027
C21 H51 1.091212
C21 H52 1.092263
C23 H54 1.081791
C23 C25 1.386696
C24 H55 1.081903
C24 C26 1.386319
C25 C26 1.388736
C25 H56 1.081950
C26 H57 1.081853
C27 C28 1.488737
C28 H58 1.092257
C28 H60 1.089277
C28 H59 1.086462

Solvation input

CPCM Dielectric -0.02727839Eh

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 -1234.89637839 Eh
Nuclear Repulsion 2788.37517512 Eh
Electronic Energy -4023.27155350 Eh
One Electron Energy -7222.89571936 Eh
Two Electron Energy 3199.62416585 Eh
Potential Energy -2464.18772609 Eh
Kinetic Energy 1229.29134770 Eh
Virial Ratio 2.00455956
Dispersion correction -0.035804439 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.03935 20.15222 0.11287
y 0.65896 -0.53818 0.12078
z 33.05379 -33.14856 -0.09477
μ [Debye] 0.48433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89637839 Eh
Final Single Point Energy -1234.93218283
CPCM Dielectric -0.02727839 Eh
Nuclear Repulsion 2788.37517512 Eh
Dispersion correction -0.035804439 Eh

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