GENERAL INFO

Title: coumoxystrobin_CONF323_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422755
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 1.356213
O1 C13 1.354426
O2 C18 1.344482
O2 C21 1.416262
O3 C14 1.212703
O4 C31 1.427096
O4 C29 1.329052
O5 C32 1.426186
O5 C30 1.322624
O6 C29 1.216629
C7 C9 1.529873
C7 H34 1.091013
C7 C8 1.501537
C7 H33 1.090869
C8 C14 1.451815
C8 C10 1.359693
C9 H35 1.094926
C9 C12 1.521973
C9 H36 1.094484
C10 C11 1.444952
C10 C15 1.493014
C11 C16 1.397803
C11 C13 1.393267
C12 H38 1.094042
C12 C20 1.521001
C12 H37 1.094119
C13 C17 1.381633
C15 H41 1.091551
C15 H39 1.085107
C15 H40 1.091237
C16 H42 1.081164
C16 C19 1.378326
C17 H43 1.082909
C17 C18 1.389363
C18 C19 1.399056
C19 H44 1.080110
C20 H45 1.090656
C20 H46 1.091715
C20 H47 1.091574
C21 C22 1.510666
C21 H48 1.094498
C21 H49 1.090811
C22 C24 1.394472
C22 C23 1.400202
C23 C25 1.397059
C23 C26 1.482353
C24 H50 1.083796
C24 C27 1.384211
C25 H51 1.083048
C25 C28 1.384105
C26 C29 1.466284
C26 C30 1.344618
C27 H52 1.082116
C27 C28 1.387619
C28 H53 1.081983
C30 H54 1.086948
C31 H56 1.086354
C31 H57 1.090355
C31 H55 1.089688
C32 H59 1.086472
C32 H58 1.090690
C32 H60 1.090457

Solvation input

CPCM Dielectric -0.05821548Eh

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 -1459.12431560 Eh
Nuclear Repulsion 3319.33257059 Eh
Electronic Energy -4778.45688619 Eh
One Electron Energy -8590.48149480 Eh
Two Electron Energy 3812.02460861 Eh
Potential Energy -2911.96469729 Eh
Kinetic Energy 1452.84038169 Eh
Virial Ratio 2.00432527
Dispersion correction -0.035564255 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.98822 -30.06457 -2.07635
y 11.39536 -7.68873 3.70663
z 9.73870 -10.30000 -0.56130
μ [Debye] 10.89283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1243156 Eh
Final Single Point Energy -1459.15987985
CPCM Dielectric -0.05821548 Eh
Nuclear Repulsion 3319.33257059 Eh
Dispersion correction -0.035564255 Eh

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