GENERAL INFO

Title: Acequinocyl_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345047
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 1.357762
O1 C17 1.367018
O2 C18 1.214971
O3 C22 1.213603
O4 C27 1.200590
C5 H29 1.093279
C5 H30 1.095106
C5 C6 1.530480
C5 C7 1.528280
C6 H31 1.093389
C6 H32 1.095531
C6 C8 1.526053
C7 H33 1.094086
C7 C9 1.528981
C7 H34 1.094271
C8 H35 1.094381
C8 C10 1.526153
C8 H36 1.095040
C9 H38 1.092928
C9 H37 1.093407
C9 C11 1.523141
C10 H39 1.096235
C10 H40 1.094494
C10 C12 1.525255
C11 H42 1.092054
C11 H41 1.092705
C11 C13 1.534276
C12 C14 1.523201
C12 H44 1.093681
C12 H43 1.095995
C13 C15 1.496851
C13 H46 1.091690
C13 H45 1.089934
C14 C16 1.522792
C14 H48 1.096070
C14 H47 1.094736
C15 C18 1.488293
C15 C17 1.339890
C16 H50 1.094744
C16 C21 1.520456
C16 H49 1.094250
C17 C22 1.483111
C18 C19 1.481074
C19 C23 1.389109
C19 C20 1.395633
C20 C24 1.389372
C20 C22 1.472244
C21 H51 1.090821
C21 H52 1.091705
C21 H53 1.091843
C23 C25 1.386555
C23 H54 1.081356
C24 H55 1.081560
C24 C26 1.386031
C25 C26 1.388477
C25 H56 1.081502
C26 H57 1.081444
C27 C28 1.487837
C28 H58 1.085960
C28 H59 1.089407
C28 H60 1.091748

Solvation input

CPCM Dielectric -0.03270949Eh

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 -1234.88138422 Eh
Nuclear Repulsion 2833.08626449 Eh
Electronic Energy -4067.96764872 Eh
One Electron Energy -7312.57615449 Eh
Two Electron Energy 3244.60850577 Eh
Potential Energy -2464.17950264 Eh
Kinetic Energy 1229.29811842 Eh
Virial Ratio 2.00454183
Dispersion correction -0.037746450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.27446 12.53830 0.26384
y 1.65670 -1.30782 0.34888
z 34.35658 -34.77854 -0.42196
μ [Debye] 1.54483

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88138422 Eh
Final Single Point Energy -1234.91913067
CPCM Dielectric -0.03270949 Eh
Nuclear Repulsion 2833.08626449 Eh
Dispersion correction -0.037746450 Eh

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