GENERAL INFO

Title: Acequinocyl_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345267
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 1.364369
O1 C27 1.357338
O2 C18 1.212931
O3 C22 1.212358
O4 C27 1.197706
C5 C6 1.527109
C5 H30 1.095266
C5 H29 1.094742
C5 C7 1.525311
C6 C8 1.523593
C6 H32 1.094589
C6 H31 1.095916
C7 C9 1.526968
C7 H34 1.091592
C7 H33 1.095124
C8 C10 1.523020
C8 H36 1.095646
C8 H35 1.094507
C9 C11 1.526731
C9 H37 1.094703
C9 H38 1.094821
C10 C12 1.523178
C10 H40 1.095689
C10 H39 1.095462
C11 C13 1.535353
C11 H42 1.092940
C11 H41 1.091379
C12 C14 1.522156
C12 H43 1.095436
C12 H44 1.096061
C13 C15 1.499289
C13 H46 1.089784
C13 H45 1.093140
C14 H48 1.095814
C14 C16 1.524032
C14 H47 1.095720
C15 C18 1.488812
C15 C17 1.338358
C16 H50 1.094878
C16 C21 1.520728
C16 H49 1.094926
C17 C22 1.479304
C18 C19 1.483660
C19 C23 1.389378
C19 C20 1.396135
C20 C24 1.388742
C20 C22 1.473683
C21 H53 1.092044
C21 H51 1.091189
C21 H52 1.092016
C23 C25 1.386850
C23 H54 1.081712
C24 C26 1.385656
C24 H55 1.081790
C25 H56 1.081944
C25 C26 1.388284
C26 H57 1.081884
C27 C28 1.489481
C28 H60 1.090146
C28 H58 1.086322
C28 H59 1.091767

Solvation input

CPCM Dielectric -0.02718657Eh

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 -1234.89612889 Eh
Nuclear Repulsion 2774.73974767 Eh
Electronic Energy -4009.63587656 Eh
One Electron Energy -7195.34144388 Eh
Two Electron Energy 3185.70556732 Eh
Potential Energy -2464.20135431 Eh
Kinetic Energy 1229.30522542 Eh
Virial Ratio 2.00454802
Dispersion correction -0.035504611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.16741 21.95558 -0.21183
y -0.71908 0.63735 -0.08174
z 31.64080 -30.76789 0.87291
μ [Debye] 2.29259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89612889 Eh
Final Single Point Energy -1234.9316335
CPCM Dielectric -0.02718657 Eh
Nuclear Repulsion 2774.73974767 Eh
Dispersion correction -0.035504611 Eh

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