GENERAL INFO

Title: coumoxystrobin_CONF303_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422770
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 1.353780
O1 C14 1.355935
O2 C18 1.343647
O2 C21 1.416579
O3 C14 1.213318
O4 C29 1.330284
O4 C31 1.426825
O5 C30 1.324818
O5 C32 1.425952
O6 C29 1.215927
C7 H34 1.091229
C7 C8 1.501429
C7 H33 1.091420
C7 C9 1.528498
C8 C14 1.450249
C8 C10 1.360441
C9 C12 1.522233
C9 H35 1.094472
C9 H36 1.094793
C10 C15 1.492786
C10 C11 1.444957
C11 C16 1.403502
C11 C13 1.389238
C12 C20 1.520249
C12 H37 1.094049
C12 H38 1.094293
C13 C17 1.387332
C15 H41 1.085227
C15 H39 1.091279
C15 H40 1.091713
C16 H42 1.081150
C16 C19 1.373230
C17 C18 1.385720
C17 H43 1.081120
C18 C19 1.402689
C19 H44 1.082082
C20 H45 1.091418
C20 H46 1.090683
C20 H47 1.091563
C21 H49 1.094858
C21 C22 1.509756
C21 H48 1.090756
C22 C24 1.392784
C22 C23 1.400931
C23 C26 1.481474
C23 C25 1.395766
C24 C27 1.384886
C24 H50 1.083916
C25 H51 1.082921
C25 C28 1.385136
C26 C29 1.460441
C26 C30 1.347438
C27 H52 1.081956
C27 C28 1.387152
C28 H53 1.082168
C30 H54 1.085960
C31 H55 1.086830
C31 H57 1.090727
C31 H56 1.090514
C32 H60 1.091169
C32 H58 1.086774
C32 H59 1.091268

Solvation input

CPCM Dielectric -0.05919807Eh

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 -1459.12562818 Eh
Nuclear Repulsion 3341.12242724 Eh
Electronic Energy -4800.24805542 Eh
One Electron Energy -8633.59771218 Eh
Two Electron Energy 3833.34965676 Eh
Potential Energy -2911.96448691 Eh
Kinetic Energy 1452.83885873 Eh
Virial Ratio 2.00432723
Dispersion correction -0.035507285 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.51100 -30.69915 0.81185
y -18.92625 17.34932 -1.57693
z 8.40015 -4.76442 3.63573
μ [Debye] 10.28230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12562818 Eh
Final Single Point Energy -1459.16113546
CPCM Dielectric -0.05919807 Eh
Nuclear Repulsion 3341.12242724 Eh
Dispersion correction -0.035507285 Eh

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