GENERAL INFO

Title: coumoxystrobin_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423079
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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 C13 1.349506
O1 C14 1.354258
O2 C21 1.412260
O2 C18 1.341393
O3 C14 1.209349
O4 C29 1.329670
O4 C31 1.424491
O5 C30 1.322340
O5 C32 1.423556
O6 C29 1.213664
C7 C8 1.502165
C7 H34 1.089916
C7 H33 1.091025
C7 C9 1.532955
C8 C10 1.360279
C8 C14 1.455140
C9 H35 1.094303
C9 H36 1.093967
C9 C12 1.522624
C10 C11 1.447044
C10 C15 1.493644
C11 C16 1.403602
C11 C13 1.389526
C12 H37 1.094346
C12 H38 1.094485
C12 C20 1.520925
C13 C17 1.387834
C15 H39 1.091551
C15 H41 1.084815
C15 H40 1.091845
C16 H42 1.081319
C16 C19 1.373065
C17 H43 1.081389
C17 C18 1.385090
C18 C19 1.402403
C19 H44 1.082185
C20 H47 1.091875
C20 H45 1.091974
C20 H46 1.091195
C21 H48 1.091615
C21 C22 1.512276
C21 H49 1.095745
C22 C24 1.393657
C22 C23 1.400687
C23 C26 1.481236
C23 C25 1.397099
C24 H50 1.084222
C24 C27 1.384017
C25 H51 1.082977
C25 C28 1.383989
C26 C29 1.463604
C26 C30 1.346623
C27 C28 1.386934
C27 H52 1.082327
C28 H53 1.082241
C30 H54 1.087517
C31 H55 1.086702
C31 H56 1.089994
C31 H57 1.090367
C32 H60 1.091816
C32 H59 1.091010
C32 H58 1.087189

Solvation input

CPCM Dielectric -0.04439528Eh

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 -1459.13388619 Eh
Nuclear Repulsion 3410.25577177 Eh
Electronic Energy -4869.38965796 Eh
One Electron Energy -8771.40321967 Eh
Two Electron Energy 3902.01356170 Eh
Potential Energy -2911.99044355 Eh
Kinetic Energy 1452.85655736 Eh
Virial Ratio 2.00432068
Dispersion correction -0.038373768 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.77805 -23.94970 -0.17165
y -17.16393 16.86022 -0.30371
z 5.96770 -4.27544 1.69226
μ [Debye] 4.39183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13388619 Eh
Final Single Point Energy -1459.17225996
CPCM Dielectric -0.04439528 Eh
Nuclear Repulsion 3410.25577177 Eh
Dispersion correction -0.038373768 Eh

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