GENERAL INFO

Title: coumoxystrobin_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422923
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 1.349422
O1 C14 1.354298
O2 C18 1.342384
O2 C21 1.420703
O3 C14 1.209873
O4 C31 1.425325
O4 C29 1.329668
O5 C30 1.320723
O5 C32 1.426166
O6 C29 1.212360
C7 H33 1.090087
C7 H34 1.091409
C7 C8 1.502789
C7 C9 1.533628
C8 C14 1.455296
C8 C10 1.360603
C9 H36 1.094272
C9 H35 1.094217
C9 C12 1.523396
C10 C11 1.447359
C10 C15 1.493992
C11 C13 1.389539
C11 C16 1.403593
C12 H37 1.093855
C12 H38 1.094410
C12 C20 1.521236
C13 C17 1.386883
C15 H41 1.084744
C15 H40 1.091606
C15 H39 1.091722
C16 H42 1.081331
C16 C19 1.373852
C17 H43 1.079670
C17 C18 1.385727
C18 C19 1.402393
C19 H44 1.082415
C20 H47 1.091954
C20 H46 1.091945
C20 H45 1.091167
C21 H48 1.093775
C21 H49 1.090921
C21 C22 1.508775
C22 C23 1.399582
C22 C24 1.392974
C23 C26 1.482711
C23 C25 1.395089
C24 C27 1.385274
C24 H50 1.083145
C25 H51 1.083111
C25 C28 1.384786
C26 C30 1.347341
C26 C29 1.466824
C27 H52 1.082427
C27 C28 1.387563
C28 H53 1.082414
C30 H54 1.087983
C31 H55 1.090545
C31 H57 1.090331
C31 H56 1.086966
C32 H59 1.091228
C32 H58 1.090608
C32 H60 1.086492

Solvation input

CPCM Dielectric -0.03950426Eh

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 -1459.13829847 Eh
Nuclear Repulsion 3262.41918222 Eh
Electronic Energy -4721.55748069 Eh
One Electron Energy -8476.13886576 Eh
Two Electron Energy 3754.58138507 Eh
Potential Energy -2911.96905251 Eh
Kinetic Energy 1452.83075404 Eh
Virial Ratio 2.00434155
Dispersion correction -0.032948113 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.09992 -28.56332 0.53661
y 3.32652 -1.30038 2.02614
z -10.48225 10.43070 -0.05155
μ [Debye] 5.32921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13829847 Eh
Final Single Point Energy -1459.17124658
CPCM Dielectric -0.03950426 Eh
Nuclear Repulsion 3262.41918222 Eh
Dispersion correction -0.032948113 Eh

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