GENERAL INFO

Title: coumoxystrobin_CONF981_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422863
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 1.354924
O1 C13 1.349114
O2 C18 1.338172
O2 C21 1.425302
O3 C14 1.209181
O4 C31 1.423779
O4 C29 1.326154
O5 C30 1.321249
O5 C32 1.424406
O6 C29 1.213254
C7 C9 1.532892
C7 H34 1.091699
C7 C8 1.502697
C7 H33 1.089765
C8 C10 1.360566
C8 C14 1.455139
C9 H36 1.094286
C9 H35 1.093841
C9 C12 1.522722
C10 C11 1.447677
C10 C15 1.494387
C11 C16 1.403987
C11 C13 1.389713
C12 H38 1.094453
C12 H37 1.093897
C12 C20 1.521307
C13 C17 1.388575
C15 H41 1.091616
C15 H40 1.084838
C15 H39 1.091491
C16 H42 1.081345
C16 C19 1.372977
C17 C18 1.386870
C17 H43 1.081652
C18 C19 1.403961
C19 H44 1.082324
C20 H45 1.091959
C20 H47 1.091154
C20 H46 1.091936
C21 C22 1.498742
C21 H48 1.094998
C21 H49 1.093360
C22 C24 1.392007
C22 C23 1.399794
C23 C26 1.482734
C23 C25 1.394059
C24 C27 1.385601
C24 H50 1.083888
C25 C28 1.386046
C25 H51 1.082895
C26 C30 1.345525
C26 C29 1.467019
C27 H52 1.082334
C27 C28 1.387462
C28 H53 1.082446
C30 H54 1.087814
C31 H56 1.086750
C31 H57 1.090772
C31 H55 1.090343
C32 H60 1.087058
C32 H59 1.091236
C32 H58 1.091459

Solvation input

CPCM Dielectric -0.04617622Eh

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 -1459.13718579 Eh
Nuclear Repulsion 3145.60662299 Eh
Electronic Energy -4604.74380878 Eh
One Electron Energy -8242.54440434 Eh
Two Electron Energy 3637.80059556 Eh
Potential Energy -2911.98298016 Eh
Kinetic Energy 1452.84579437 Eh
Virial Ratio 2.00433039
Dispersion correction -0.030685223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.54905 -30.22690 -1.67784
y 7.99379 -6.55562 1.43816
z 5.00856 -4.59992 0.40863
μ [Debye] 5.71223

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13718579 Eh
Final Single Point Energy -1459.16787102
CPCM Dielectric -0.04617622 Eh
Nuclear Repulsion 3145.60662299 Eh
Dispersion correction -0.030685223 Eh

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