GENERAL INFO

Title: coumoxystrobin_CONF123_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423067
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 1.355405
O1 C13 1.350120
O2 C18 1.340725
O2 C21 1.413148
O3 C14 1.209160
O4 C29 1.328506
O4 C31 1.424313
O5 C30 1.322180
O5 C32 1.423583
O6 C29 1.213700
C7 C9 1.530956
C7 C8 1.501876
C7 H34 1.091801
C7 H33 1.090283
C8 C14 1.453696
C8 C10 1.359405
C9 H36 1.093815
C9 C12 1.525343
C9 H35 1.095322
C10 C15 1.493744
C10 C11 1.445761
C11 C16 1.402723
C11 C13 1.390002
C12 H38 1.093368
C12 H37 1.094388
C12 C20 1.522475
C13 C17 1.387669
C15 H39 1.091981
C15 H41 1.085619
C15 H40 1.091691
C16 H42 1.081467
C16 C19 1.373393
C17 C18 1.386341
C17 H43 1.081381
C18 C19 1.402057
C19 H44 1.082471
C20 H46 1.091082
C20 H47 1.092585
C20 H45 1.091159
C21 C22 1.511664
C21 H48 1.095379
C21 H49 1.091333
C22 C23 1.400320
C22 C24 1.394899
C23 C25 1.397360
C23 C26 1.482263
C24 H50 1.084216
C24 C27 1.383692
C25 H51 1.083293
C25 C28 1.383492
C26 C29 1.468452
C26 C30 1.343845
C27 H52 1.082393
C27 C28 1.387513
C28 H53 1.082430
C30 H54 1.087576
C31 H56 1.090269
C31 H57 1.087260
C31 H55 1.091393
C32 H59 1.091292
C32 H58 1.087132
C32 H60 1.091561

Solvation input

CPCM Dielectric -0.04501425Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13347445 Eh
Nuclear Repulsion 3355.99233084 Eh
Electronic Energy -4815.12580528 Eh
One Electron Energy -8663.62250825 Eh
Two Electron Energy 3848.49670297 Eh
Potential Energy -2911.98053321 Eh
Kinetic Energy 1452.84705876 Eh
Virial Ratio 2.00432696
Dispersion correction -0.036315030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.48658 -26.90025 -1.41366
y -9.83925 7.75258 -2.08667
z 13.81067 -14.92702 -1.11635
μ [Debye] 7.00673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13347445 Eh
Final Single Point Energy -1459.16978948
CPCM Dielectric -0.04501425 Eh
Nuclear Repulsion 3355.99233084 Eh
Dispersion correction -0.036315030 Eh

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