GENERAL INFO

Title: coumoxystrobin_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422831
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 1.355984
O1 C13 1.353869
O2 C18 1.343452
O2 C21 1.414183
O3 C14 1.213062
O4 C31 1.426428
O4 C29 1.328077
O5 C30 1.323146
O5 C32 1.427416
O6 C29 1.216539
C7 C9 1.530349
C7 H34 1.090846
C7 H33 1.090592
C7 C8 1.501416
C8 C14 1.450306
C8 C10 1.360246
C9 H35 1.094236
C9 C12 1.524811
C9 H36 1.093742
C10 C11 1.445044
C10 C15 1.492857
C11 C16 1.402582
C11 C13 1.389549
C12 C20 1.521749
C12 H37 1.094298
C12 H38 1.092858
C13 C17 1.387362
C15 H40 1.090805
C15 H39 1.091918
C15 H41 1.085093
C16 H42 1.080998
C16 C19 1.372988
C17 H43 1.081527
C17 C18 1.386169
C18 C19 1.401700
C19 H44 1.082008
C20 H46 1.090627
C20 H45 1.090604
C20 H47 1.091868
C21 H49 1.090932
C21 C22 1.511983
C21 H48 1.094775
C22 C23 1.400241
C22 C24 1.395198
C23 C26 1.482606
C23 C25 1.397827
C24 H50 1.083761
C24 C27 1.383273
C25 H51 1.083115
C25 C28 1.383335
C26 C30 1.344700
C26 C29 1.465967
C27 C28 1.387870
C27 H52 1.081866
C28 H53 1.081902
C30 H54 1.087442
C31 H55 1.090293
C31 H57 1.086021
C31 H56 1.089413
C32 H58 1.086278
C32 H59 1.090304
C32 H60 1.090741

Solvation input

CPCM Dielectric -0.05618054Eh

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 -1459.12324560 Eh
Nuclear Repulsion 3347.77664407 Eh
Electronic Energy -4806.89988967 Eh
One Electron Energy -8647.47296009 Eh
Two Electron Energy 3840.57307041 Eh
Potential Energy -2911.96797065 Eh
Kinetic Energy 1452.84472505 Eh
Virial Ratio 2.00432154
Dispersion correction -0.036284528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.41615 -29.10778 -1.69164
y -0.88836 -1.57851 -2.46687
z 12.00787 -11.79840 0.20947
μ [Debye] 7.62156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1232456 Eh
Final Single Point Energy -1459.15953013
CPCM Dielectric -0.05618054 Eh
Nuclear Repulsion 3347.77664407 Eh
Dispersion correction -0.036284528 Eh

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