GENERAL INFO

Title: coumoxystrobin_CONF182_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423035
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 1.354644
O1 C13 1.349473
O2 C18 1.342316
O2 C21 1.419565
O3 C14 1.209736
O4 C29 1.328258
O4 C31 1.425407
O5 C32 1.423967
O5 C30 1.321667
O6 C29 1.212588
C7 C8 1.501820
C7 C9 1.529777
C7 H33 1.091199
C7 H34 1.091387
C8 C10 1.359814
C8 C14 1.453675
C9 C12 1.522185
C9 H35 1.094639
C9 H36 1.095119
C10 C15 1.493616
C10 C11 1.445579
C11 C13 1.389811
C11 C16 1.403100
C12 H37 1.094203
C12 C20 1.520837
C12 H38 1.094524
C13 C17 1.386806
C15 H40 1.091816
C15 H41 1.085433
C15 H39 1.091471
C16 H42 1.081478
C16 C19 1.373614
C17 C18 1.385755
C17 H43 1.080101
C18 C19 1.402538
C19 H44 1.082407
C20 H45 1.091026
C20 H46 1.091957
C20 H47 1.091990
C21 C22 1.508916
C21 H49 1.093888
C21 H48 1.090898
C22 C24 1.393840
C22 C23 1.399610
C23 C26 1.481844
C23 C25 1.395588
C24 H50 1.083009
C24 C27 1.384431
C25 H51 1.083232
C25 C28 1.383861
C26 C29 1.469097
C26 C30 1.345770
C27 H52 1.082424
C27 C28 1.388102
C28 H53 1.082395
C30 H54 1.087815
C31 H57 1.086201
C31 H55 1.090490
C31 H56 1.090573
C32 H60 1.091260
C32 H58 1.091403
C32 H59 1.087022

Solvation input

CPCM Dielectric -0.04188770Eh

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 -1459.13893973 Eh
Nuclear Repulsion 3234.34545351 Eh
Electronic Energy -4693.48439325 Eh
One Electron Energy -8420.30982422 Eh
Two Electron Energy 3726.82543098 Eh
Potential Energy -2911.98439150 Eh
Kinetic Energy 1452.84545177 Eh
Virial Ratio 2.00433184
Dispersion correction -0.031976165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.22647 -29.88917 -0.66270
y 2.37632 0.46339 2.83971
z 11.10586 -12.09287 -0.98702
μ [Debye] 7.82499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13893973 Eh
Final Single Point Energy -1459.1709159
CPCM Dielectric -0.0418877 Eh
Nuclear Repulsion 3234.34545351 Eh
Dispersion correction -0.031976165 Eh

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