GENERAL INFO

Title: coumoxystrobin_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423052
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 1.354741
O1 C13 1.349999
O2 C21 1.413573
O2 C18 1.340512
O3 C14 1.209322
O4 C31 1.424311
O4 C29 1.328116
O5 C32 1.424078
O5 C30 1.322355
O6 C29 1.213576
C7 H34 1.091558
C7 H33 1.090617
C7 C8 1.501736
C7 C9 1.530642
C8 C14 1.453824
C8 C10 1.359514
C9 H36 1.094184
C9 H35 1.094769
C9 C12 1.525080
C10 C15 1.493817
C10 C11 1.445701
C11 C13 1.390223
C11 C16 1.402909
C12 H37 1.094723
C12 C20 1.522131
C12 H38 1.093355
C13 C17 1.387328
C15 H39 1.085544
C15 H41 1.091829
C15 H40 1.091759
C16 H42 1.081544
C16 C19 1.373597
C17 H43 1.081434
C17 C18 1.386228
C18 C19 1.402351
C19 H44 1.082445
C20 H45 1.091215
C20 H47 1.092269
C20 H46 1.091135
C21 H48 1.095409
C21 H49 1.091313
C21 C22 1.511467
C22 C23 1.400503
C22 C24 1.394740
C23 C26 1.482163
C23 C25 1.397368
C24 H50 1.084218
C24 C27 1.383782
C25 H51 1.083374
C25 C28 1.383682
C26 C29 1.468551
C26 C30 1.343868
C27 H52 1.082413
C27 C28 1.387447
C28 H53 1.082353
C30 H54 1.087486
C31 H55 1.091497
C31 H56 1.090482
C31 H57 1.087391
C32 H58 1.091561
C32 H60 1.091178
C32 H59 1.087099

Solvation input

CPCM Dielectric -0.04509796Eh

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 -1459.13386420 Eh
Nuclear Repulsion 3331.99231841 Eh
Electronic Energy -4791.12618261 Eh
One Electron Energy -8615.74213077 Eh
Two Electron Energy 3824.61594816 Eh
Potential Energy -2911.97990864 Eh
Kinetic Energy 1452.84604444 Eh
Virial Ratio 2.00432793
Dispersion correction -0.035623983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.13082 -29.73214 -1.60132
y 1.63033 -3.69326 -2.06293
z 10.91476 -9.99641 0.91835
μ [Debye] 7.03638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1338642 Eh
Final Single Point Energy -1459.16948818
CPCM Dielectric -0.04509796 Eh
Nuclear Repulsion 3331.99231841 Eh
Dispersion correction -0.035623983 Eh

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