GENERAL INFO

Title: Acequinocyl_CONF261_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345239
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 1.357127
O1 C17 1.363770
O2 C18 1.213108
O3 C22 1.211339
O4 C27 1.198172
C5 C6 1.524581
C5 H30 1.094751
C5 H29 1.094221
C5 C7 1.528762
C6 H31 1.094807
C6 C8 1.524055
C6 H32 1.096064
C7 H34 1.094556
C7 C9 1.527918
C7 H33 1.094992
C8 H35 1.096267
C8 H36 1.095037
C8 C10 1.524631
C9 H37 1.090862
C9 H38 1.093340
C9 C11 1.531949
C10 H40 1.095287
C10 H39 1.096078
C10 C12 1.525223
C11 H41 1.092079
C11 H42 1.092632
C11 C13 1.536562
C12 H44 1.095857
C12 C14 1.525468
C12 H43 1.094571
C13 H45 1.090844
C13 C15 1.500109
C13 H46 1.090045
C14 H47 1.094685
C14 C16 1.526252
C14 H48 1.095393
C15 C18 1.486972
C15 C17 1.340210
C16 H49 1.094810
C16 H50 1.093626
C16 C21 1.522647
C17 C22 1.482772
C18 C19 1.483094
C19 C23 1.388893
C19 C20 1.395924
C20 C24 1.388969
C20 C22 1.473375
C21 H53 1.092340
C21 H52 1.091097
C21 H51 1.091210
C23 C25 1.386723
C23 H54 1.081742
C24 C26 1.385838
C24 H55 1.081974
C25 H56 1.081866
C25 C26 1.388338
C26 H57 1.081890
C27 C28 1.489729
C28 H59 1.086749
C28 H60 1.089980
C28 H58 1.092266

Solvation input

CPCM Dielectric -0.02665543Eh

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 -1234.89396687 Eh
Nuclear Repulsion 2806.75395992 Eh
Electronic Energy -4041.64792680 Eh
One Electron Energy -7259.91328392 Eh
Two Electron Energy 3218.26535712 Eh
Potential Energy -2464.17692063 Eh
Kinetic Energy 1229.28295375 Eh
Virial Ratio 2.00456446
Dispersion correction -0.036187023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.54422 19.73972 0.19549
y -9.66001 9.82034 0.16032
z 28.65856 -28.93969 -0.28114
μ [Debye] 0.96105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89396687 Eh
Final Single Point Energy -1234.9301539
CPCM Dielectric -0.02665543 Eh
Nuclear Repulsion 2806.75395992 Eh
Dispersion correction -0.036187023 Eh

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