GENERAL INFO

Title: coumoxystrobin_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422894
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 1.354366
O1 C13 1.349536
O2 C18 1.342526
O2 C21 1.420537
O3 C14 1.209943
O4 C29 1.329649
O4 C31 1.425347
O5 C30 1.320723
O5 C32 1.426131
O6 C29 1.212591
C7 H34 1.090520
C7 C9 1.531547
C7 H33 1.091439
C7 C8 1.502069
C8 C10 1.359875
C8 C14 1.453896
C9 C12 1.525310
C9 H36 1.094744
C9 H35 1.094180
C10 C11 1.446356
C10 C15 1.493821
C11 C13 1.389911
C11 C16 1.403449
C12 H38 1.094668
C12 C20 1.521984
C12 H37 1.093459
C13 C17 1.386695
C15 H40 1.091673
C15 H41 1.085540
C15 H39 1.091745
C16 H42 1.081469
C16 C19 1.374032
C17 H43 1.079693
C17 C18 1.385638
C18 C19 1.402515
C19 H44 1.082394
C20 H46 1.091150
C20 H47 1.092224
C20 H45 1.091038
C21 H48 1.093794
C21 H49 1.090902
C21 C22 1.508783
C22 C24 1.392806
C22 C23 1.399657
C23 C26 1.482677
C23 C25 1.394907
C24 C27 1.385365
C24 H50 1.083143
C25 H51 1.083095
C25 C28 1.384883
C26 C30 1.347033
C26 C29 1.466572
C27 H52 1.082425
C27 C28 1.387461
C28 H53 1.082396
C30 H54 1.087895
C31 H57 1.090593
C31 H56 1.090435
C31 H55 1.086988
C32 H59 1.091935
C32 H60 1.091691
C32 H58 1.086515

Solvation input

CPCM Dielectric -0.03965391Eh

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 -1459.13834406 Eh
Nuclear Repulsion 3237.29419470 Eh
Electronic Energy -4696.43253875 Eh
One Electron Energy -8426.01273410 Eh
Two Electron Energy 3729.58019534 Eh
Potential Energy -2911.96743908 Eh
Kinetic Energy 1452.82909502 Eh
Virial Ratio 2.00434273
Dispersion correction -0.032328332 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.66656 -32.19307 0.47349
y -2.27906 4.32923 2.05018
z -6.59771 6.57161 -0.02610
μ [Debye] 5.34871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13834406 Eh
Final Single Point Energy -1459.17067239
CPCM Dielectric -0.03965391 Eh
Nuclear Repulsion 3237.2941947 Eh
Dispersion correction -0.032328332 Eh

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