GENERAL INFO

Title: coumoxystrobin_CONF379_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422955
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 1.350752
O1 C14 1.354999
O2 C18 1.341692
O2 C21 1.414860
O3 C14 1.208733
O4 C31 1.425011
O4 C29 1.328814
O5 C30 1.322561
O5 C32 1.423628
O6 C29 1.213522
C7 H33 1.091718
C7 C9 1.529814
C7 H34 1.090106
C7 C8 1.501510
C8 C10 1.358539
C8 C14 1.455090
C9 H35 1.093665
C9 H36 1.095195
C9 C12 1.525026
C10 C15 1.493775
C10 C11 1.446158
C11 C13 1.394198
C11 C16 1.397616
C12 H37 1.093322
C12 H38 1.094483
C12 C20 1.522437
C13 C17 1.381452
C15 H39 1.085758
C15 H41 1.092018
C15 H40 1.091474
C16 H42 1.081476
C16 C19 1.379028
C17 H43 1.083162
C17 C18 1.389426
C18 C19 1.398980
C19 H44 1.080327
C20 H46 1.091093
C20 H47 1.091173
C20 H45 1.092538
C21 C22 1.510737
C21 H48 1.095107
C21 H49 1.091163
C22 C24 1.394421
C22 C23 1.400512
C23 C26 1.482157
C23 C25 1.396780
C24 C27 1.384191
C24 H50 1.084248
C25 C28 1.383866
C25 H51 1.083265
C26 C29 1.468505
C26 C30 1.343715
C27 H52 1.082394
C27 C28 1.387247
C28 H53 1.082287
C30 H54 1.087528
C31 H56 1.091093
C31 H57 1.090154
C31 H55 1.086920
C32 H59 1.087109
C32 H58 1.091550
C32 H60 1.091234

Solvation input

CPCM Dielectric -0.04668011Eh

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 -1459.13377253 Eh
Nuclear Repulsion 3336.61980445 Eh
Electronic Energy -4795.75357698 Eh
One Electron Energy -8624.86488558 Eh
Two Electron Energy 3829.11130861 Eh
Potential Energy -2911.98694703 Eh
Kinetic Energy 1452.85317450 Eh
Virial Ratio 2.00432294
Dispersion correction -0.036036375 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.80392 -25.00070 -2.19678
y 7.16954 -3.95302 3.21652
z 19.26126 -18.84172 0.41954
μ [Debye] 9.95783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13377253 Eh
Final Single Point Energy -1459.1698089
CPCM Dielectric -0.04668011 Eh
Nuclear Repulsion 3336.61980445 Eh
Dispersion correction -0.036036375 Eh

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