GENERAL INFO

Title: coumoxystrobin_CONF383_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422953
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 C13 1.350773
O1 C14 1.355273
O2 C18 1.342022
O2 C21 1.414684
O3 C14 1.208803
O4 C31 1.425001
O4 C29 1.328983
O5 C30 1.322463
O5 C32 1.423716
O6 C29 1.213335
C7 H34 1.091654
C7 C8 1.501756
C7 H33 1.090546
C7 C9 1.530743
C8 C10 1.358684
C8 C14 1.455488
C9 H35 1.094710
C9 C12 1.525590
C9 H36 1.094178
C10 C11 1.446026
C10 C15 1.493771
C11 C13 1.394064
C11 C16 1.397680
C12 H38 1.093336
C12 C20 1.521935
C12 H37 1.094786
C13 C17 1.381766
C15 H39 1.085564
C15 H41 1.092122
C15 H40 1.091406
C16 H42 1.081406
C16 C19 1.378686
C17 H43 1.083185
C17 C18 1.389395
C18 C19 1.398862
C19 H44 1.080356
C20 H45 1.092170
C20 H46 1.091202
C20 H47 1.091152
C21 C22 1.511330
C21 H48 1.095163
C21 H49 1.091119
C22 C24 1.394805
C22 C23 1.400634
C23 C26 1.482202
C23 C25 1.397173
C24 C27 1.383956
C24 H50 1.084289
C25 C28 1.383617
C25 H51 1.083294
C26 C29 1.468740
C26 C30 1.343908
C27 C28 1.387347
C27 H52 1.082415
C28 H53 1.082292
C30 H54 1.087660
C31 H55 1.091104
C31 H56 1.090193
C31 H57 1.086867
C32 H60 1.087123
C32 H59 1.091513
C32 H58 1.091281

Solvation input

CPCM Dielectric -0.04682560Eh

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 -1459.13325726 Eh
Nuclear Repulsion 3344.81518926 Eh
Electronic Energy -4803.94844653 Eh
One Electron Energy -8641.37331275 Eh
Two Electron Energy 3837.42486622 Eh
Potential Energy -2911.97826492 Eh
Kinetic Energy 1452.84500766 Eh
Virial Ratio 2.00432823
Dispersion correction -0.036196773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.67666 -24.96827 -2.29160
y 4.40014 -1.22084 3.17929
z 18.13837 -17.90370 0.23468
μ [Debye] 9.97941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13325726 Eh
Final Single Point Energy -1459.16945404
CPCM Dielectric -0.0468256 Eh
Nuclear Repulsion 3344.81518926 Eh
Dispersion correction -0.036196773 Eh

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