GENERAL INFO

Title: coumoxystrobin_CONF930_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422881
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 1.355723
O1 C13 1.349115
O2 C18 1.337959
O2 C21 1.425899
O3 C14 1.208524
O4 C31 1.424276
O4 C29 1.327356
O5 C32 1.424367
O5 C30 1.321506
O6 C29 1.213433
C7 H33 1.091611
C7 C8 1.501826
C7 H34 1.090571
C7 C9 1.530111
C8 C10 1.359005
C8 C14 1.453736
C9 C12 1.522363
C9 H35 1.094360
C9 H36 1.095047
C10 C15 1.494496
C10 C11 1.446105
C11 C13 1.390043
C11 C16 1.403413
C12 C20 1.521210
C12 H38 1.094260
C12 H37 1.094355
C13 C17 1.388832
C15 H40 1.091844
C15 H39 1.085507
C15 H41 1.091467
C16 H42 1.081543
C16 C19 1.372657
C17 C18 1.386858
C17 H43 1.081965
C18 C19 1.403820
C19 H44 1.082539
C20 H46 1.090974
C20 H45 1.092177
C20 H47 1.091874
C21 C22 1.498674
C21 H48 1.094430
C21 H49 1.093429
C22 C24 1.391071
C22 C23 1.399919
C23 C25 1.392649
C23 C26 1.483041
C24 H50 1.083833
C24 C27 1.386542
C25 H51 1.083138
C25 C28 1.387070
C26 C30 1.344510
C26 C29 1.466442
C27 C28 1.387132
C27 H52 1.082399
C28 H53 1.082623
C30 H54 1.087827
C31 H57 1.087102
C31 H56 1.090685
C31 H55 1.091093
C32 H58 1.087025
C32 H60 1.091417
C32 H59 1.091143

Solvation input

CPCM Dielectric -0.04652895Eh

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 -1459.13862291 Eh
Nuclear Repulsion 3132.06720404 Eh
Electronic Energy -4591.20582695 Eh
One Electron Energy -8215.63140466 Eh
Two Electron Energy 3624.42557771 Eh
Potential Energy -2911.99072311 Eh
Kinetic Energy 1452.85210020 Eh
Virial Ratio 2.00432702
Dispersion correction -0.029782849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.57616 -30.36132 -1.78516
y -6.17415 7.08753 0.91338
z 15.01345 -14.18710 0.82634
μ [Debye] 5.51277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13862291 Eh
Final Single Point Energy -1459.16840576
CPCM Dielectric -0.04652895 Eh
Nuclear Repulsion 3132.06720404 Eh
Dispersion correction -0.029782849 Eh

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