GENERAL INFO

Title: coumoxystrobin_CONF978_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422866
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 1.355115
O1 C13 1.349214
O2 C18 1.338271
O2 C21 1.425485
O3 C14 1.209286
O4 C31 1.423975
O4 C29 1.326636
O5 C30 1.321491
O5 C32 1.424438
O6 C29 1.213494
C7 C9 1.532861
C7 H34 1.091542
C7 C8 1.502462
C7 H33 1.089853
C8 C10 1.360479
C8 C14 1.455220
C9 H36 1.094353
C9 H35 1.093925
C9 C12 1.522668
C10 C11 1.447665
C10 C15 1.494569
C11 C16 1.403945
C11 C13 1.389884
C12 H37 1.093933
C12 C20 1.521436
C12 H38 1.094446
C13 C17 1.388686
C15 H39 1.091542
C15 H40 1.091570
C15 H41 1.084863
C16 H42 1.081385
C16 C19 1.372900
C17 C18 1.386914
C17 H43 1.081636
C18 C19 1.404011
C19 H44 1.082287
C20 H45 1.091952
C20 H47 1.091160
C20 H46 1.091962
C21 C22 1.498844
C21 H48 1.094875
C21 H49 1.093215
C22 C24 1.392002
C22 C23 1.399879
C23 C26 1.482566
C23 C25 1.393954
C24 C27 1.385604
C24 H50 1.083978
C25 C28 1.386010
C25 H51 1.082921
C26 C30 1.345436
C26 C29 1.467293
C27 H52 1.082399
C27 C28 1.387601
C28 H53 1.082417
C30 H54 1.087943
C31 H56 1.087235
C31 H57 1.091261
C31 H55 1.090855
C32 H60 1.087262
C32 H59 1.091374
C32 H58 1.091590

Solvation input

CPCM Dielectric -0.04618090Eh

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 -1459.13697015 Eh
Nuclear Repulsion 3151.41890554 Eh
Electronic Energy -4610.55587569 Eh
One Electron Energy -8254.20819176 Eh
Two Electron Energy 3643.65231607 Eh
Potential Energy -2911.97529269 Eh
Kinetic Energy 1452.83832253 Eh
Virial Ratio 2.00433541
Dispersion correction -0.030828137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.42676 -30.15385 -1.72709
y 7.52378 -6.13812 1.38567
z 5.91261 -5.41535 0.49727
μ [Debye] 5.76836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13697015 Eh
Final Single Point Energy -1459.16779829
CPCM Dielectric -0.0461809 Eh
Nuclear Repulsion 3151.41890554 Eh
Dispersion correction -0.030828137 Eh

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