GENERAL INFO

Title: Acequinocyl_CONF455_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345192
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 1.356851
O1 C17 1.364474
O2 C18 1.212921
O3 C22 1.212110
O4 C27 1.198517
C5 H30 1.094524
C5 H29 1.096067
C5 C7 1.524048
C5 C6 1.524269
C6 C8 1.524558
C6 H31 1.095907
C6 H32 1.094999
C7 C9 1.529544
C7 H33 1.092247
C7 H34 1.094921
C8 H35 1.094745
C8 C10 1.527326
C8 H36 1.096185
C9 H37 1.094762
C9 H38 1.094947
C9 C11 1.528517
C10 H39 1.096063
C10 H40 1.094815
C10 C12 1.525272
C11 H42 1.090723
C11 H41 1.092762
C11 C13 1.537507
C12 H44 1.095095
C12 C14 1.524291
C12 H43 1.094667
C13 C15 1.494746
C13 H46 1.093507
C13 H45 1.089763
C14 H47 1.094784
C14 C16 1.527033
C14 H48 1.096166
C15 C17 1.339121
C15 C18 1.487924
C16 H49 1.093630
C16 C21 1.522159
C16 H50 1.095190
C17 C22 1.482271
C18 C19 1.481205
C19 C20 1.395602
C19 C23 1.388953
C20 C22 1.474415
C20 C24 1.389270
C21 H53 1.091429
C21 H52 1.091129
C21 H51 1.092261
C23 H54 1.081693
C23 C25 1.386525
C24 C26 1.386120
C24 H55 1.081805
C25 H56 1.081893
C25 C26 1.388508
C26 H57 1.081901
C27 C28 1.488415
C28 H59 1.092070
C28 H58 1.089505
C28 H60 1.086378

Solvation input

CPCM Dielectric -0.02720454Eh

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 -1234.89392326 Eh
Nuclear Repulsion 2751.62979932 Eh
Electronic Energy -3986.52372258 Eh
One Electron Energy -7149.29994461 Eh
Two Electron Energy 3162.77622203 Eh
Potential Energy -2464.18384044 Eh
Kinetic Energy 1229.28991718 Eh
Virial Ratio 2.00455873
Dispersion correction -0.035195872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.50488 23.54620 0.04131
y 5.98591 -5.73567 0.25024
z 34.93939 -35.12348 -0.18409
μ [Debye] 0.79658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89392326 Eh
Final Single Point Energy -1234.92911913
CPCM Dielectric -0.02720454 Eh
Nuclear Repulsion 2751.62979932 Eh
Dispersion correction -0.035195872 Eh

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