GENERAL INFO

Title: coumoxystrobin_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422694
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 1.352883
O1 C14 1.356276
O2 C18 1.344043
O2 C21 1.415592
O3 C14 1.213512
O4 C29 1.329284
O4 C31 1.426516
O5 C30 1.323044
O5 C32 1.425802
O6 C29 1.216527
C7 H34 1.090924
C7 C8 1.504399
C7 H33 1.090249
C7 C9 1.532429
C8 C14 1.450778
C8 C10 1.361209
C9 H36 1.094181
C9 C12 1.523139
C9 H35 1.094806
C10 C15 1.493194
C10 C11 1.444671
C11 C16 1.403528
C11 C13 1.389182
C12 H37 1.094034
C12 C20 1.521215
C12 H38 1.093663
C13 C17 1.387540
C15 H39 1.091727
C15 H40 1.091564
C15 H41 1.085152
C16 H42 1.081259
C16 C19 1.373109
C17 H43 1.081373
C17 C18 1.385288
C18 C19 1.402620
C19 H44 1.082276
C20 H45 1.090868
C20 H47 1.091794
C20 H46 1.091726
C21 C22 1.510610
C21 H48 1.094710
C21 H49 1.091089
C22 C24 1.393190
C22 C23 1.400980
C23 C25 1.396397
C23 C26 1.481297
C24 C27 1.384993
C24 H50 1.083917
C25 H51 1.082927
C25 C28 1.385097
C26 C30 1.346691
C26 C29 1.461456
C27 H52 1.082053
C27 C28 1.387058
C28 H53 1.082041
C30 H54 1.086949
C31 H55 1.090061
C31 H56 1.090034
C31 H57 1.086316
C32 H58 1.091159
C32 H59 1.086840
C32 H60 1.091099

Solvation input

CPCM Dielectric -0.05638604Eh

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 -1459.12433127 Eh
Nuclear Repulsion 3362.30471841 Eh
Electronic Energy -4821.42904967 Eh
One Electron Energy -8676.09836340 Eh
Two Electron Energy 3854.66931373 Eh
Potential Energy -2911.96088454 Eh
Kinetic Energy 1452.83655327 Eh
Virial Ratio 2.00432793
Dispersion correction -0.036643483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.82425 -30.07548 -0.25123
y 3.93926 -2.06222 1.87704
z 3.33722 -2.63130 0.70592
μ [Debye] 5.13715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12433127 Eh
Final Single Point Energy -1459.16097475
CPCM Dielectric -0.05638604 Eh
Nuclear Repulsion 3362.30471841 Eh
Dispersion correction -0.036643483 Eh

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