GENERAL INFO

Title: Acequinocyl_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345290
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 1.364266
O1 C27 1.358560
O2 C18 1.213069
O3 C22 1.212563
O4 C27 1.197989
C5 H30 1.095445
C5 C6 1.526620
C5 H29 1.094567
C5 C7 1.525204
C6 C8 1.523951
C6 H31 1.095838
C6 H32 1.094766
C7 C9 1.527329
C7 H34 1.091973
C7 H33 1.095168
C8 H35 1.093388
C8 C10 1.523412
C8 H36 1.096894
C9 C11 1.527050
C9 H37 1.095084
C9 H38 1.095163
C10 H40 1.094878
C10 H39 1.094957
C10 C12 1.527430
C11 H42 1.092744
C11 C13 1.534823
C11 H41 1.091686
C12 C14 1.526924
C12 H43 1.095068
C12 H44 1.095387
C13 C15 1.499175
C13 H46 1.089635
C13 H45 1.092974
C14 C16 1.523246
C14 H48 1.094939
C14 H47 1.094560
C15 C18 1.489000
C15 C17 1.338276
C16 C21 1.522107
C16 H50 1.095150
C16 H49 1.094043
C17 C22 1.480251
C18 C19 1.483650
C19 C23 1.389416
C19 C20 1.396526
C20 C24 1.389162
C20 C22 1.473629
C21 H52 1.092184
C21 H51 1.092527
C21 H53 1.091467
C23 H54 1.082031
C23 C25 1.386725
C24 H55 1.082048
C24 C26 1.385587
C25 H56 1.081941
C25 C26 1.388406
C26 H57 1.081892
C27 C28 1.489495
C28 H58 1.090224
C28 H59 1.086339
C28 H60 1.091842

Solvation input

CPCM Dielectric -0.02693730Eh

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 -1234.89417958 Eh
Nuclear Repulsion 2825.14608535 Eh
Electronic Energy -4060.04026493 Eh
One Electron Energy -7296.19304996 Eh
Two Electron Energy 3236.15278503 Eh
Potential Energy -2464.18000577 Eh
Kinetic Energy 1229.28582619 Eh
Virial Ratio 2.00456229
Dispersion correction -0.037111384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.57529 14.33717 -0.23812
y 3.12860 -3.23186 -0.10326
z 33.91891 -33.20989 0.70902
μ [Debye] 1.91914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89417958 Eh
Final Single Point Energy -1234.93129096
CPCM Dielectric -0.0269373 Eh
Nuclear Repulsion 2825.14608535 Eh
Dispersion correction -0.037111384 Eh

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