GENERAL INFO

Title: coumoxystrobin_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422941
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 1.354943
O1 C13 1.349927
O2 C18 1.340922
O2 C21 1.411668
O3 C14 1.209310
O4 C29 1.328128
O4 C31 1.423871
O5 C30 1.322365
O5 C32 1.424430
O6 C29 1.214117
C7 H34 1.090805
C7 C9 1.529488
C7 H33 1.091097
C7 C8 1.501469
C8 C14 1.453490
C8 C10 1.359321
C9 C12 1.522413
C9 H36 1.094617
C9 H35 1.095125
C10 C11 1.445643
C10 C15 1.493508
C11 C13 1.390135
C11 C16 1.402660
C12 H38 1.094113
C12 C20 1.520601
C12 H37 1.094584
C13 C17 1.387520
C15 H40 1.091843
C15 H41 1.091453
C15 H39 1.085543
C16 H42 1.081256
C16 C19 1.373064
C17 H43 1.081562
C17 C18 1.386295
C18 C19 1.402203
C19 H44 1.082223
C20 H45 1.091074
C20 H47 1.091894
C20 H46 1.091891
C21 C22 1.512447
C21 H48 1.095505
C21 H49 1.091345
C22 C23 1.400768
C22 C24 1.395326
C23 C26 1.482277
C23 C25 1.397885
C24 H50 1.084243
C24 C27 1.382815
C25 H51 1.083086
C25 C28 1.382801
C26 C29 1.469052
C26 C30 1.344092
C27 C28 1.387657
C27 H52 1.082186
C28 H53 1.082097
C30 H54 1.087669
C31 H57 1.090327
C31 H55 1.089135
C31 H56 1.086104
C32 H60 1.091148
C32 H59 1.086859
C32 H58 1.091528

Solvation input

CPCM Dielectric -0.04494807Eh

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 -1459.13407661 Eh
Nuclear Repulsion 3368.24999838 Eh
Electronic Energy -4827.38407499 Eh
One Electron Energy -8688.08672540 Eh
Two Electron Energy 3860.70265041 Eh
Potential Energy -2911.99402779 Eh
Kinetic Energy 1452.85995119 Eh
Virial Ratio 2.00431847
Dispersion correction -0.036426865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.78289 -25.16698 -1.38409
y -14.82326 13.39069 -1.43257
z 10.77529 -12.76702 -1.99173
μ [Debye] 7.16001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13407661 Eh
Final Single Point Energy -1459.17050347
CPCM Dielectric -0.04494807 Eh
Nuclear Repulsion 3368.24999838 Eh
Dispersion correction -0.036426865 Eh

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