GENERAL INFO

Title: coumoxystrobin_CONF311_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422765
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 C14 1.355307
O1 C13 1.355181
O2 C18 1.345435
O2 C21 1.416364
O3 C14 1.212712
O4 C31 1.425706
O4 C29 1.328630
O5 C30 1.323494
O5 C32 1.427413
O6 C29 1.216544
C7 C8 1.501383
C7 H33 1.089782
C7 H34 1.091381
C7 C9 1.530966
C8 C10 1.359834
C8 C14 1.450987
C9 C12 1.524841
C9 H35 1.094922
C9 H36 1.093433
C10 C11 1.445562
C10 C15 1.493820
C11 C16 1.398131
C11 C13 1.393749
C12 C20 1.522150
C12 H38 1.092898
C12 H37 1.094050
C13 C17 1.380948
C15 H41 1.085298
C15 H39 1.091283
C15 H40 1.091440
C16 H42 1.081240
C16 C19 1.379495
C17 H43 1.082950
C17 C18 1.389241
C18 C19 1.398474
C19 H44 1.080446
C20 H45 1.090815
C20 H46 1.091924
C20 H47 1.090848
C21 H49 1.094258
C21 H48 1.091046
C21 C22 1.510103
C22 C23 1.401619
C22 C24 1.392901
C23 C26 1.480687
C23 C25 1.396162
C24 H50 1.083887
C24 C27 1.385064
C25 H51 1.082869
C25 C28 1.384876
C26 C30 1.346447
C26 C29 1.461256
C27 H52 1.081876
C27 C28 1.387054
C28 H53 1.081986
C30 H54 1.086914
C31 H56 1.090062
C31 H57 1.086192
C31 H55 1.089904
C32 H60 1.090886
C32 H59 1.090919
C32 H58 1.086454

Solvation input

CPCM Dielectric -0.05645616Eh

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 -1459.12439302 Eh
Nuclear Repulsion 3345.17654336 Eh
Electronic Energy -4804.30093637 Eh
One Electron Energy -8641.44326437 Eh
Two Electron Energy 3837.14232800 Eh
Potential Energy -2911.96759072 Eh
Kinetic Energy 1452.84319770 Eh
Virial Ratio 2.00432338
Dispersion correction -0.036574356 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.81626 -30.25630 -0.44005
y 0.41640 2.50145 2.91786
z -17.41883 14.35956 -3.05927
μ [Debye] 10.80388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12439302 Eh
Final Single Point Energy -1459.16096737
CPCM Dielectric -0.05645616 Eh
Nuclear Repulsion 3345.17654336 Eh
Dispersion correction -0.036574356 Eh

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