GENERAL INFO

Title: coumoxystrobin_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422732
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 1.353462
O1 C14 1.356163
O2 C18 1.343480
O2 C21 1.414957
O3 C14 1.213055
O4 C31 1.426073
O4 C29 1.328052
O5 C30 1.322786
O5 C32 1.425655
O6 C29 1.216525
C7 C9 1.531999
C7 H33 1.090081
C7 C8 1.503850
C7 H34 1.091099
C8 C10 1.360711
C8 C14 1.451075
C9 H36 1.093944
C9 H35 1.094698
C9 C12 1.523390
C10 C15 1.493164
C10 C11 1.444700
C11 C16 1.402902
C11 C13 1.389252
C12 H37 1.093838
C12 C20 1.520982
C12 H38 1.093518
C13 C17 1.386879
C15 H39 1.085197
C15 H40 1.091346
C15 H41 1.091438
C16 H42 1.081111
C16 C19 1.373410
C17 H43 1.081198
C17 C18 1.385649
C18 C19 1.402326
C19 H44 1.082081
C20 H45 1.091431
C20 H46 1.090684
C20 H47 1.091692
C21 H48 1.094911
C21 C22 1.512131
C21 H49 1.090964
C22 C24 1.395200
C22 C23 1.400493
C23 C26 1.482043
C23 C25 1.397761
C24 H50 1.083846
C24 C27 1.383580
C25 C28 1.383331
C25 H51 1.083145
C26 C30 1.344408
C26 C29 1.466787
C27 C28 1.387724
C27 H52 1.081950
C28 H53 1.082023
C30 H54 1.087229
C31 H57 1.090676
C31 H55 1.089447
C31 H56 1.086794
C32 H59 1.090445
C32 H60 1.090950
C32 H58 1.086418

Solvation input

CPCM Dielectric -0.05595131Eh

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 -1459.12249684 Eh
Nuclear Repulsion 3378.90151058 Eh
Electronic Energy -4838.02400742 Eh
One Electron Energy -8709.72979766 Eh
Two Electron Energy 3871.70579024 Eh
Potential Energy -2911.96927471 Eh
Kinetic Energy 1452.84677787 Eh
Virial Ratio 2.00431960
Dispersion correction -0.037075258 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.28676 -27.85680 -1.57004
y -0.15630 -1.43125 -1.58755
z 8.64715 -6.66953 1.97762
μ [Debye] 7.58135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12249684 Eh
Final Single Point Energy -1459.1595721
CPCM Dielectric -0.05595131 Eh
Nuclear Repulsion 3378.90151058 Eh
Dispersion correction -0.037075258 Eh

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