GENERAL INFO

Title: coumoxystrobin_CONF111_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423077
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 1.349230
O1 C14 1.354852
O2 C21 1.413651
O2 C18 1.341298
O3 C14 1.209060
O4 C29 1.329948
O4 C31 1.423567
O5 C30 1.322762
O5 C32 1.422523
O6 C29 1.213237
C7 H34 1.089970
C7 C8 1.502574
C7 H33 1.091721
C7 C9 1.533582
C8 C14 1.455889
C8 C10 1.360310
C9 C12 1.522816
C9 H35 1.094162
C9 H36 1.093863
C10 C15 1.494287
C10 C11 1.447382
C11 C16 1.403520
C11 C13 1.389364
C12 H38 1.094486
C12 H37 1.094450
C12 C20 1.521749
C13 C17 1.388249
C15 H40 1.084800
C15 H41 1.091792
C15 H39 1.091887
C16 H42 1.081389
C16 C19 1.373118
C17 H43 1.081512
C17 C18 1.385166
C18 C19 1.402330
C19 H44 1.082565
C20 H47 1.092015
C20 H45 1.092005
C20 H46 1.091155
C21 H48 1.091599
C21 C22 1.511083
C21 H49 1.095386
C22 C24 1.393318
C22 C23 1.400930
C23 C26 1.481229
C23 C25 1.396336
C24 H50 1.084303
C24 C27 1.384711
C25 H51 1.083070
C25 C28 1.384622
C26 C29 1.463769
C26 C30 1.345869
C27 C28 1.386848
C27 H52 1.082376
C28 H53 1.082400
C30 H54 1.087613
C31 H55 1.087160
C31 H56 1.090715
C31 H57 1.090688
C32 H59 1.092111
C32 H58 1.091667
C32 H60 1.087423

Solvation input

CPCM Dielectric -0.04489256Eh

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 -1459.13430782 Eh
Nuclear Repulsion 3396.77757695 Eh
Electronic Energy -4855.91188478 Eh
One Electron Energy -8744.54259210 Eh
Two Electron Energy 3888.63070732 Eh
Potential Energy -2911.98262677 Eh
Kinetic Energy 1452.84831895 Eh
Virial Ratio 2.00432667
Dispersion correction -0.037696020 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.84063 -24.04181 -0.20119
y -17.93879 17.29081 -0.64797
z 4.58331 -2.88353 1.69978
μ [Debye] 4.65197

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13430782 Eh
Final Single Point Energy -1459.17200384
CPCM Dielectric -0.04489256 Eh
Nuclear Repulsion 3396.77757695 Eh
Dispersion correction -0.037696020 Eh

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