GENERAL INFO

Title: coumoxystrobin_CONF119_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422845
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 1.356514
O1 C13 1.353558
O2 C21 1.414358
O2 C18 1.343782
O3 C14 1.213190
O4 C31 1.426676
O4 C29 1.329707
O5 C30 1.323129
O5 C32 1.425926
O6 C29 1.216563
C7 H34 1.091553
C7 H33 1.090506
C7 C9 1.528948
C7 C8 1.501205
C8 C10 1.360330
C8 C14 1.450887
C9 H35 1.094530
C9 H36 1.094311
C9 C12 1.522066
C10 C11 1.444819
C10 C15 1.493824
C11 C13 1.389432
C11 C16 1.403196
C12 H37 1.094073
C12 H38 1.093992
C12 C20 1.520397
C13 C17 1.388224
C15 H41 1.091692
C15 H40 1.085120
C15 H39 1.092162
C16 H42 1.081376
C16 C19 1.372777
C17 H43 1.081609
C17 C18 1.385207
C18 C19 1.401965
C19 H44 1.082385
C20 H47 1.091466
C20 H46 1.090490
C20 H45 1.091640
C21 H48 1.091098
C21 H49 1.094677
C21 C22 1.510930
C22 C24 1.393837
C22 C23 1.400877
C23 C26 1.481308
C23 C25 1.397179
C24 H50 1.084407
C24 C27 1.385098
C25 H51 1.083254
C25 C28 1.384800
C26 C30 1.346535
C26 C29 1.461236
C27 H52 1.082217
C27 C28 1.387575
C28 H53 1.082302
C30 H54 1.086866
C31 H55 1.086490
C31 H57 1.090465
C31 H56 1.090508
C32 H58 1.087227
C32 H59 1.091341
C32 H60 1.091552

Solvation input

CPCM Dielectric -0.05583068Eh

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 -1459.12554800 Eh
Nuclear Repulsion 3331.43652534 Eh
Electronic Energy -4790.56207334 Eh
One Electron Energy -8614.22582866 Eh
Two Electron Energy 3823.66375533 Eh
Potential Energy -2911.95630353 Eh
Kinetic Energy 1452.83075553 Eh
Virial Ratio 2.00433278
Dispersion correction -0.035818754 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.16243 -33.58217 -0.41974
y -7.82255 6.85599 -0.96656
z 5.78546 -4.08357 1.70189
μ [Debye] 5.08795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.125548 Eh
Final Single Point Energy -1459.16136675
CPCM Dielectric -0.05583068 Eh
Nuclear Repulsion 3331.43652534 Eh
Dispersion correction -0.035818754 Eh

Report data Creative Commons License
This HTML file Creative Commons License