GENERAL INFO

Title: Acequinocyl_CONF437_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345064
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 1.356572
O1 C17 1.366950
O2 C18 1.214520
O3 C22 1.213978
O4 C27 1.200051
C5 H29 1.094745
C5 C7 1.526143
C5 H30 1.093556
C5 C6 1.526631
C6 H32 1.094186
C6 H31 1.094619
C6 C8 1.526803
C7 H33 1.094204
C7 H34 1.094032
C7 C9 1.527646
C8 H35 1.093922
C8 C10 1.524432
C8 H36 1.094835
C9 H38 1.094539
C9 H37 1.094005
C9 C11 1.530637
C10 C12 1.523673
C10 H39 1.095830
C10 H40 1.095149
C11 H41 1.091659
C11 C13 1.537955
C11 H42 1.091497
C12 H43 1.095368
C12 H44 1.095204
C12 C14 1.521460
C13 H46 1.093170
C13 C15 1.494469
C13 H45 1.088818
C14 H48 1.095961
C14 H47 1.095638
C14 C16 1.522902
C15 C18 1.487607
C15 C17 1.339678
C16 H50 1.094873
C16 H49 1.094191
C16 C21 1.520481
C17 C22 1.481913
C18 C19 1.480859
C19 C20 1.396187
C19 C23 1.388786
C20 C24 1.389172
C20 C22 1.472576
C21 H52 1.092037
C21 H51 1.091702
C21 H53 1.090822
C23 H54 1.081470
C23 C25 1.386858
C24 C26 1.386252
C24 H55 1.081588
C25 H56 1.081545
C25 C26 1.388343
C26 H57 1.081799
C27 C28 1.487819
C28 H59 1.088859
C28 H58 1.086004
C28 H60 1.091769

Solvation input

CPCM Dielectric -0.03333820Eh

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 -1234.87907887 Eh
Nuclear Repulsion 2829.29977948 Eh
Electronic Energy -4064.17885836 Eh
One Electron Energy -7305.12512226 Eh
Two Electron Energy 3240.94626390 Eh
Potential Energy -2464.17802990 Eh
Kinetic Energy 1229.29895103 Eh
Virial Ratio 2.00453928
Dispersion correction -0.037817968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.62393 19.66058 0.03665
y -1.16469 1.45914 0.29445
z 28.18967 -28.60133 -0.41166
μ [Debye] 1.28983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87907887 Eh
Final Single Point Energy -1234.91689684
CPCM Dielectric -0.0333382 Eh
Nuclear Repulsion 2829.29977948 Eh
Dispersion correction -0.037817968 Eh

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