GENERAL INFO

Title: Acequinocyl_CONF456_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345058
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 1.367122
O1 C27 1.357581
O2 C18 1.214802
O3 C22 1.214264
O4 C27 1.200033
C5 C6 1.523995
C5 C7 1.522688
C5 H30 1.096046
C5 H29 1.093186
C6 H31 1.096732
C6 H32 1.094654
C6 C8 1.526453
C7 H34 1.091740
C7 H33 1.094688
C7 C9 1.526505
C8 H36 1.093670
C8 C10 1.525488
C8 H35 1.095326
C9 H38 1.094483
C9 H37 1.094108
C9 C11 1.527273
C10 H40 1.093171
C10 H39 1.094637
C10 C12 1.525921
C11 H41 1.091154
C11 C13 1.539609
C11 H42 1.092077
C12 H43 1.095859
C12 H44 1.093675
C12 C14 1.524739
C13 H45 1.092409
C13 H46 1.090021
C13 C15 1.496418
C14 H47 1.093503
C14 C16 1.526141
C14 H48 1.096366
C15 C18 1.488964
C15 C17 1.338776
C16 H49 1.093245
C16 H50 1.094498
C16 C21 1.523079
C17 C22 1.481141
C18 C19 1.480612
C19 C23 1.388993
C19 C20 1.395884
C20 C24 1.389187
C20 C22 1.472498
C21 H53 1.090941
C21 H51 1.092500
C21 H52 1.090657
C23 H54 1.081431
C23 C25 1.386920
C24 C26 1.386305
C24 H55 1.081505
C25 C26 1.388328
C25 H56 1.081737
C26 H57 1.081576
C27 C28 1.488070
C28 H58 1.089122
C28 H60 1.085825
C28 H59 1.091475

Solvation input

CPCM Dielectric -0.03397715Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.87920340 Eh
Nuclear Repulsion 2803.65988949 Eh
Electronic Energy -4038.53909289 Eh
One Electron Energy -7252.99110886 Eh
Two Electron Energy 3214.45201597 Eh
Potential Energy -2464.18412642 Eh
Kinetic Energy 1229.30492302 Eh
Virial Ratio 2.00453450
Dispersion correction -0.037368173 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.63849 19.35134 -0.28715
y 5.45276 -5.18047 0.27229
z 32.49350 -31.31386 1.17964
μ [Debye] 3.16261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8792034 Eh
Final Single Point Energy -1234.91657158
CPCM Dielectric -0.03397715 Eh
Nuclear Repulsion 2803.65988949 Eh
Dispersion correction -0.037368173 Eh

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