GENERAL INFO

Title: Acequinocyl_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345094
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 1.356916
O1 C17 1.366356
O2 C18 1.214624
O3 C22 1.213791
O4 C27 1.200899
C5 C6 1.524503
C5 H29 1.095946
C5 H30 1.094424
C5 C7 1.528810
C6 H31 1.093532
C6 H32 1.096326
C6 C8 1.524770
C7 C9 1.527345
C7 H33 1.094635
C7 H34 1.094315
C8 C10 1.526046
C8 H35 1.096355
C8 H36 1.094750
C9 H38 1.092759
C9 H37 1.091977
C9 C11 1.529843
C10 H39 1.094756
C10 C12 1.523301
C10 H40 1.095801
C11 H41 1.090714
C11 H42 1.092015
C11 C13 1.534125
C12 H44 1.093694
C12 C14 1.524215
C12 H43 1.094452
C13 C15 1.497208
C13 H45 1.092545
C13 H46 1.089561
C14 C16 1.525947
C14 H47 1.094727
C14 H48 1.095819
C15 C18 1.488244
C15 C17 1.339845
C16 H49 1.093388
C16 H50 1.094860
C16 C21 1.521621
C17 C22 1.484526
C18 C19 1.480964
C19 C20 1.395296
C19 C23 1.389118
C20 C24 1.389270
C20 C22 1.471735
C21 H51 1.092034
C21 H52 1.089715
C21 H53 1.090916
C23 C25 1.386767
C23 H54 1.081399
C24 C26 1.386203
C24 H55 1.081697
C25 C26 1.388347
C25 H56 1.081549
C26 H57 1.081395
C27 C28 1.487248
C28 H60 1.089490
C28 H59 1.091327
C28 H58 1.085784

Solvation input

CPCM Dielectric -0.03223192Eh

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 -1234.88053332 Eh
Nuclear Repulsion 2860.95396701 Eh
Electronic Energy -4095.83450033 Eh
One Electron Energy -7368.71254403 Eh
Two Electron Energy 3272.87804370 Eh
Potential Energy -2464.17751119 Eh
Kinetic Energy 1229.29697787 Eh
Virial Ratio 2.00454207
Dispersion correction -0.037916852 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.84146 12.04142 0.19996
y -14.82419 15.11698 0.29279
z -24.64116 24.97533 0.33417
μ [Debye] 1.23840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88053332 Eh
Final Single Point Energy -1234.91845017
CPCM Dielectric -0.03223192 Eh
Nuclear Repulsion 2860.95396701 Eh
Dispersion correction -0.037916852 Eh

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