GENERAL INFO

Title: coumoxystrobin_CONF296_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422994
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 1.349604
O1 C14 1.354843
O2 C18 1.341004
O2 C21 1.415410
O3 C14 1.209206
O4 C29 1.331111
O4 C31 1.424622
O5 C30 1.324438
O5 C32 1.422443
O6 C29 1.212451
C7 H34 1.091257
C7 C8 1.501521
C7 H33 1.091478
C7 C9 1.529161
C8 C14 1.453856
C8 C10 1.359540
C9 C12 1.522579
C9 H35 1.094590
C9 H36 1.095165
C10 C15 1.493737
C10 C11 1.445980
C11 C16 1.403257
C11 C13 1.389907
C12 C20 1.520576
C12 H37 1.094303
C12 H38 1.094630
C13 C17 1.387794
C15 H39 1.085494
C15 H40 1.091552
C15 H41 1.091824
C16 H42 1.081484
C16 C19 1.373501
C17 C18 1.385796
C17 H43 1.081250
C18 C19 1.402814
C19 H44 1.082437
C20 H45 1.091857
C20 H46 1.091126
C20 H47 1.091946
C21 H49 1.095383
C21 C22 1.509895
C21 H48 1.091042
C22 C24 1.392761
C22 C23 1.400594
C23 C26 1.481327
C23 C25 1.395514
C24 C27 1.384710
C24 H50 1.084169
C25 H51 1.083000
C25 C28 1.384894
C26 C30 1.346622
C26 C29 1.462938
C27 H52 1.082332
C27 C28 1.386671
C28 H53 1.082387
C30 H54 1.086420
C31 H57 1.087113
C31 H56 1.090695
C31 H55 1.090508
C32 H60 1.091828
C32 H58 1.087234
C32 H59 1.091689

Solvation input

CPCM Dielectric -0.04691212Eh

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 -1459.13569755 Eh
Nuclear Repulsion 3339.56166126 Eh
Electronic Energy -4798.69735881 Eh
One Electron Energy -8630.33661581 Eh
Two Electron Energy 3831.63925700 Eh
Potential Energy -2911.99037451 Eh
Kinetic Energy 1452.85467696 Eh
Virial Ratio 2.00432323
Dispersion correction -0.035368901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.42623 -30.67653 0.74971
y -18.99931 17.55313 -1.44618
z 8.47893 -5.15899 3.31993
μ [Debye] 9.39966

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13569755 Eh
Final Single Point Energy -1459.17106645
CPCM Dielectric -0.04691212 Eh
Nuclear Repulsion 3339.56166126 Eh
Dispersion correction -0.035368901 Eh

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