GENERAL INFO

Title: Acequinocyl_CONF256_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345242
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 1.358407
O1 C17 1.363167
O2 C18 1.212837
O3 C22 1.211835
O4 C27 1.198161
C5 C7 1.528692
C5 H30 1.094416
C5 H29 1.096059
C5 C6 1.525141
C6 H32 1.095109
C6 C8 1.523172
C6 H31 1.094713
C7 H34 1.093693
C7 H33 1.094439
C7 C9 1.526378
C8 C10 1.524086
C8 H35 1.095559
C8 H36 1.095706
C9 H37 1.094158
C9 H38 1.094779
C9 C11 1.525674
C10 C12 1.522830
C10 H40 1.095771
C10 H39 1.095991
C11 H42 1.093879
C11 H41 1.091722
C11 C13 1.538544
C12 H44 1.095549
C12 C14 1.523759
C12 H43 1.095636
C13 C15 1.498716
C13 H45 1.091503
C13 H46 1.088975
C14 H47 1.095987
C14 C16 1.523458
C14 H48 1.095987
C15 C17 1.338316
C15 C18 1.488202
C16 H49 1.094556
C16 C21 1.521463
C16 H50 1.094480
C17 C22 1.483489
C18 C19 1.481772
C19 C23 1.388697
C19 C20 1.395573
C20 C24 1.388891
C20 C22 1.473838
C21 H53 1.092084
C21 H51 1.092062
C21 H52 1.091171
C23 H54 1.081570
C23 C25 1.386811
C24 C26 1.386387
C24 H55 1.081880
C25 C26 1.388400
C25 H56 1.082068
C26 H57 1.081834
C27 C28 1.488688
C28 H59 1.092211
C28 H58 1.089568
C28 H60 1.086468

Solvation input

CPCM Dielectric -0.02634444Eh

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 -1234.89782011 Eh
Nuclear Repulsion 2678.02109064 Eh
Electronic Energy -3912.91891075 Eh
One Electron Energy -7002.11845163 Eh
Two Electron Energy 3089.19954088 Eh
Potential Energy -2464.19032670 Eh
Kinetic Energy 1229.29250659 Eh
Virial Ratio 2.00455979
Dispersion correction -0.032521355 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.15703 30.23922 0.08220
y 3.78816 -3.62315 0.16501
z 40.02113 -40.05956 -0.03843
μ [Debye] 0.47865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89782011 Eh
Final Single Point Energy -1234.93034147
CPCM Dielectric -0.02634444 Eh
Nuclear Repulsion 2678.02109064 Eh
Dispersion correction -0.032521355 Eh

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