GENERAL INFO

Title: coumoxystrobin_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422936
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 1.348893
O1 C14 1.355649
O2 C18 1.341401
O2 C21 1.412838
O3 C14 1.209327
O4 C29 1.329689
O4 C31 1.423801
O5 C30 1.323097
O5 C32 1.423001
O6 C29 1.213290
C7 C8 1.504492
C7 H33 1.090370
C7 H34 1.091745
C7 C9 1.532205
C8 C10 1.359999
C8 C14 1.454351
C9 H36 1.094506
C9 H35 1.094999
C9 C12 1.523184
C10 C11 1.445576
C10 C15 1.494120
C11 C16 1.403377
C11 C13 1.389541
C12 C20 1.521401
C12 H38 1.093749
C12 H37 1.094558
C13 C17 1.388221
C15 H39 1.091180
C15 H41 1.085657
C15 H40 1.092154
C16 H42 1.081533
C16 C19 1.373129
C17 H43 1.081543
C17 C18 1.385106
C18 C19 1.402510
C19 H44 1.082454
C20 H45 1.092039
C20 H46 1.091045
C20 H47 1.092232
C21 H48 1.091609
C21 H49 1.095545
C21 C22 1.511481
C22 C24 1.393660
C22 C23 1.400782
C23 C26 1.480966
C23 C25 1.396967
C24 H50 1.084319
C24 C27 1.384351
C25 H51 1.082996
C25 C28 1.384232
C26 C29 1.464151
C26 C30 1.345878
C27 H52 1.082390
C27 C28 1.387007
C28 H53 1.082367
C30 H54 1.087453
C31 H57 1.090655
C31 H55 1.090777
C31 H56 1.087059
C32 H58 1.091864
C32 H60 1.091601
C32 H59 1.087578

Solvation input

CPCM Dielectric -0.04484198Eh

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 -1459.13403276 Eh
Nuclear Repulsion 3399.58881863 Eh
Electronic Energy -4858.72285139 Eh
One Electron Energy -8750.27892511 Eh
Two Electron Energy 3891.55607371 Eh
Potential Energy -2911.98169033 Eh
Kinetic Energy 1452.84765757 Eh
Virial Ratio 2.00432693
Dispersion correction -0.037507904 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.37228 -23.61874 -0.24646
y -16.98835 16.58512 -0.40322
z 3.89930 -2.18148 1.71782
μ [Debye] 4.52857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13403276 Eh
Final Single Point Energy -1459.17154066
CPCM Dielectric -0.04484198 Eh
Nuclear Repulsion 3399.58881863 Eh
Dispersion correction -0.037507904 Eh

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