GENERAL INFO

Title: coumoxystrobin_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422860
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 1.353140
O1 C14 1.355973
O2 C21 1.414923
O2 C18 1.343729
O3 C14 1.212806
O4 C29 1.329851
O4 C31 1.425589
O5 C30 1.323451
O5 C32 1.425910
O6 C29 1.216142
C7 H34 1.089669
C7 C8 1.502482
C7 H33 1.091475
C7 C9 1.533184
C8 C14 1.452647
C8 C10 1.361059
C9 C12 1.522692
C9 H35 1.093838
C9 H36 1.093898
C10 C15 1.493466
C10 C11 1.446291
C11 C16 1.403542
C11 C13 1.388689
C12 H38 1.094383
C12 H37 1.094063
C12 C20 1.521472
C13 C17 1.387903
C15 H39 1.084454
C15 H40 1.091346
C15 H41 1.091838
C16 H42 1.081081
C16 C19 1.372833
C17 H43 1.081415
C17 C18 1.384992
C18 C19 1.402142
C19 H44 1.082269
C20 H46 1.091706
C20 H47 1.091638
C20 H45 1.090697
C21 H48 1.091276
C21 C22 1.511258
C21 H49 1.094834
C22 C24 1.393461
C22 C23 1.400979
C23 C26 1.481213
C23 C25 1.396600
C24 H50 1.083954
C24 C27 1.384713
C25 H51 1.082875
C25 C28 1.384704
C26 C29 1.461759
C26 C30 1.346643
C27 C28 1.387098
C27 H52 1.082033
C28 H53 1.082031
C30 H54 1.087062
C31 H55 1.086381
C31 H56 1.090042
C31 H57 1.090047
C32 H60 1.091177
C32 H59 1.091099
C32 H58 1.086924

Solvation input

CPCM Dielectric -0.05610983Eh

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 -1459.12453448 Eh
Nuclear Repulsion 3404.15145067 Eh
Electronic Energy -4863.27598515 Eh
One Electron Energy -8759.37954345 Eh
Two Electron Energy 3896.10355830 Eh
Potential Energy -2911.96352036 Eh
Kinetic Energy 1452.83898588 Eh
Virial Ratio 2.00432639
Dispersion correction -0.038087039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.77899 -23.97199 -0.19300
y -17.87452 17.25021 -0.62431
z 4.86416 -2.99342 1.87074
μ [Debye] 5.03678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12453448 Eh
Final Single Point Energy -1459.16262152
CPCM Dielectric -0.05610983 Eh
Nuclear Repulsion 3404.15145067 Eh
Dispersion correction -0.038087039 Eh

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