GENERAL INFO

Title: coumoxystrobin_CONF347_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422744
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 1.353586
O1 C14 1.355869
O2 C21 1.416257
O2 C18 1.343580
O3 C14 1.213043
O4 C29 1.330302
O4 C31 1.426477
O5 C32 1.426245
O5 C30 1.325337
O6 C29 1.215840
C7 H34 1.090582
C7 H33 1.090900
C7 C8 1.501659
C7 C9 1.530707
C8 C10 1.360208
C8 C14 1.450639
C9 C12 1.524597
C9 H35 1.093802
C9 H36 1.094559
C10 C11 1.445691
C10 C15 1.492697
C11 C13 1.389349
C11 C16 1.403526
C12 H37 1.093041
C12 H38 1.094302
C12 C20 1.521936
C13 C17 1.387287
C15 H40 1.091274
C15 H39 1.085182
C15 H41 1.091509
C16 H42 1.081306
C16 C19 1.373462
C17 C18 1.385481
C17 H43 1.081276
C18 C19 1.402369
C19 H44 1.082148
C20 H47 1.090660
C20 H46 1.090731
C20 H45 1.091930
C21 H48 1.090924
C21 H49 1.094832
C21 C22 1.510142
C22 C24 1.393056
C22 C23 1.400817
C23 C26 1.481396
C23 C25 1.396022
C24 H50 1.084026
C24 C27 1.385040
C25 C28 1.385209
C25 H51 1.082963
C26 C29 1.461182
C26 C30 1.347026
C27 H52 1.081993
C27 C28 1.387211
C28 H53 1.082032
C30 H54 1.085988
C31 H56 1.090339
C31 H57 1.086855
C31 H55 1.090262
C32 H58 1.086843
C32 H59 1.091325
C32 H60 1.091436

Solvation input

CPCM Dielectric -0.05924377Eh

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 -1459.12460059 Eh
Nuclear Repulsion 3329.43459490 Eh
Electronic Energy -4788.55919549 Eh
One Electron Energy -8610.37532412 Eh
Two Electron Energy 3821.81612864 Eh
Potential Energy -2911.95765785 Eh
Kinetic Energy 1452.83305726 Eh
Virial Ratio 2.00433053
Dispersion correction -0.035564710 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.80126 -33.27877 0.52249
y -11.75648 9.51367 -2.24282
z 7.65636 -4.31081 3.34555
μ [Debye] 10.32356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12460059 Eh
Final Single Point Energy -1459.1601653
CPCM Dielectric -0.05924377 Eh
Nuclear Repulsion 3329.4345949 Eh
Dispersion correction -0.035564710 Eh

Report data Creative Commons License
This HTML file Creative Commons License