GENERAL INFO

Title: Acequinocyl_CONF160_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345271
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 1.364800
O1 C27 1.356646
O2 C18 1.212707
O3 C22 1.212154
O4 C27 1.199226
C5 H30 1.094859
C5 H29 1.094786
C5 C7 1.528593
C5 C6 1.525587
C6 H31 1.096758
C6 H32 1.093883
C6 C8 1.525181
C7 C9 1.527686
C7 H34 1.094988
C7 H33 1.094654
C8 H36 1.094632
C8 H35 1.095162
C8 C10 1.526991
C9 H37 1.093973
C9 H38 1.094082
C9 C11 1.523638
C10 H39 1.095147
C10 C12 1.526401
C10 H40 1.095183
C11 H42 1.091811
C11 H41 1.093680
C11 C13 1.535032
C12 H43 1.095083
C12 H44 1.094990
C12 C14 1.524295
C13 C15 1.497407
C13 H45 1.089994
C13 H46 1.091061
C14 C16 1.523662
C14 H48 1.094026
C14 H47 1.096374
C15 C17 1.337627
C15 C18 1.488370
C16 H49 1.094793
C16 H50 1.094768
C16 C21 1.521233
C17 C22 1.481196
C18 C19 1.483671
C19 C20 1.396156
C19 C23 1.389267
C20 C24 1.389122
C20 C22 1.472246
C21 H51 1.092127
C21 H52 1.091536
C21 H53 1.091442
C23 C25 1.386581
C23 H54 1.081625
C24 C26 1.385719
C24 H55 1.081866
C25 H56 1.081886
C25 C26 1.388361
C26 H57 1.081834
C27 C28 1.488191
C28 H58 1.092434
C28 H59 1.088969
C28 H60 1.086508

Solvation input

CPCM Dielectric -0.02561182Eh

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 -1234.89707138 Eh
Nuclear Repulsion 2806.90657159 Eh
Electronic Energy -4041.80364297 Eh
One Electron Energy -7260.66148933 Eh
Two Electron Energy 3218.85784636 Eh
Potential Energy -2464.19515280 Eh
Kinetic Energy 1229.29808142 Eh
Virial Ratio 2.00455462
Dispersion correction -0.034657071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.09473 14.23523 0.14050
y -34.06758 34.48748 0.41990
z 4.74426 -4.71021 0.03405
μ [Debye] 1.12879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89707138 Eh
Final Single Point Energy -1234.93172845
CPCM Dielectric -0.02561182 Eh
Nuclear Repulsion 2806.90657159 Eh
Dispersion correction -0.034657071 Eh

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