GENERAL INFO

Title: Acequinocyl_CONF193_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345260
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 1.362895
O1 C27 1.358740
O2 C18 1.212897
O3 C22 1.211650
O4 C27 1.198068
C5 H30 1.094175
C5 C6 1.524996
C5 C7 1.528950
C5 H29 1.096069
C6 H31 1.095213
C6 H32 1.095506
C6 C8 1.522806
C7 H34 1.094031
C7 H33 1.094060
C7 C9 1.527326
C8 H36 1.095762
C8 H35 1.095546
C8 C10 1.523842
C9 H37 1.094031
C9 H38 1.093258
C9 C11 1.524608
C10 H40 1.094825
C10 C12 1.523703
C10 H39 1.095930
C11 H41 1.091610
C11 H42 1.093743
C11 C13 1.539568
C12 H44 1.095760
C12 H43 1.094781
C12 C14 1.527172
C13 C15 1.500945
C13 H46 1.088374
C13 H45 1.092796
C14 H48 1.096434
C14 H47 1.094858
C14 C16 1.524278
C15 C17 1.338779
C15 C18 1.489815
C16 C21 1.521116
C16 H49 1.094734
C16 H50 1.093268
C17 C22 1.482969
C18 C19 1.483184
C19 C23 1.389189
C19 C20 1.395260
C20 C24 1.389131
C20 C22 1.473007
C21 H52 1.092227
C21 H53 1.092510
C21 H51 1.091323
C23 H54 1.081645
C23 C25 1.386642
C24 H55 1.081865
C24 C26 1.386032
C25 C26 1.388426
C25 H56 1.082120
C26 H57 1.082097
C27 C28 1.488487
C28 H58 1.089390
C28 H60 1.086455
C28 H59 1.092462

Solvation input

CPCM Dielectric -0.02623012Eh

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 -1234.89545743 Eh
Nuclear Repulsion 2770.14597432 Eh
Electronic Energy -4005.04143176 Eh
One Electron Energy -7186.39360696 Eh
Two Electron Energy 3181.35217521 Eh
Potential Energy -2464.18738466 Eh
Kinetic Energy 1229.29192722 Eh
Virial Ratio 2.00455834
Dispersion correction -0.035929373 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.22563 21.34222 0.11659
y 1.07778 -0.85364 0.22414
z 31.47797 -31.77426 -0.29629
μ [Debye] 0.98973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89545743 Eh
Final Single Point Energy -1234.93138681
CPCM Dielectric -0.02623012 Eh
Nuclear Repulsion 2770.14597432 Eh
Dispersion correction -0.035929373 Eh

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