GENERAL INFO

Title: coumoxystrobin_CONF298_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422992
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 1.354498
O1 C13 1.351198
O2 C18 1.342556
O2 C21 1.414836
O3 C14 1.208992
O4 C29 1.329723
O4 C31 1.424245
O5 C32 1.423183
O5 C30 1.323314
O6 C29 1.213434
C7 C9 1.533242
C7 H34 1.090234
C7 H33 1.091633
C7 C8 1.502743
C8 C10 1.359715
C8 C14 1.457427
C9 H36 1.093942
C9 H35 1.094233
C9 C12 1.522867
C10 C11 1.448035
C10 C15 1.494698
C11 C16 1.397568
C11 C13 1.394290
C12 C20 1.521316
C12 H38 1.093935
C12 H37 1.094529
C13 C17 1.381650
C15 H40 1.091589
C15 H41 1.084638
C15 H39 1.091644
C16 H42 1.081313
C16 C19 1.379471
C17 H43 1.083325
C17 C18 1.389786
C18 C19 1.398306
C19 H44 1.080500
C20 H46 1.091172
C20 H47 1.091926
C20 H45 1.092019
C21 H49 1.095075
C21 H48 1.091258
C21 C22 1.509954
C22 C24 1.393126
C22 C23 1.401322
C23 C25 1.395887
C23 C26 1.481566
C24 C27 1.385067
C24 H50 1.084250
C25 C28 1.384984
C25 H51 1.083016
C26 C29 1.464187
C26 C30 1.345760
C27 C28 1.386691
C27 H52 1.082447
C28 H53 1.082360
C30 H54 1.087592
C31 H56 1.090624
C31 H57 1.087000
C31 H55 1.090542
C32 H59 1.087103
C32 H60 1.091653
C32 H58 1.091769

Solvation input

CPCM Dielectric -0.04514399Eh

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 -1459.13472689 Eh
Nuclear Repulsion 3341.02762024 Eh
Electronic Energy -4800.16234713 Eh
One Electron Energy -8633.10891993 Eh
Two Electron Energy 3832.94657279 Eh
Potential Energy -2911.97652084 Eh
Kinetic Energy 1452.84179395 Eh
Virial Ratio 2.00433146
Dispersion correction -0.036380388 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.89186 -30.40398 -0.51212
y 9.62002 -6.37553 3.24448
z -5.82784 3.69735 -2.13049
μ [Debye] 9.95137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13472689 Eh
Final Single Point Energy -1459.17110728
CPCM Dielectric -0.04514399 Eh
Nuclear Repulsion 3341.02762024 Eh
Dispersion correction -0.036380388 Eh

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