GENERAL INFO

Title: coumoxystrobin_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423033
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 1.354691
O1 C13 1.349479
O2 C18 1.342354
O2 C21 1.419487
O3 C14 1.209721
O4 C29 1.328307
O4 C31 1.425328
O5 C32 1.423961
O5 C30 1.321711
O6 C29 1.212527
C7 C8 1.501816
C7 C9 1.529746
C7 H33 1.091253
C7 H34 1.091386
C8 C10 1.359757
C8 C14 1.453727
C9 C12 1.522166
C9 H35 1.094638
C9 H36 1.095125
C10 C15 1.493664
C10 C11 1.445537
C11 C13 1.389783
C11 C16 1.403025
C12 H37 1.094226
C12 C20 1.520896
C12 H38 1.094527
C13 C17 1.386828
C15 H41 1.091835
C15 H39 1.085446
C15 H40 1.091485
C16 H42 1.081469
C16 C19 1.373602
C17 C18 1.385766
C17 H43 1.080136
C18 C19 1.402465
C19 H44 1.082406
C20 H46 1.091025
C20 H47 1.091983
C20 H45 1.092016
C21 C22 1.508885
C21 H49 1.093879
C21 H48 1.090927
C22 C24 1.393811
C22 C23 1.399541
C23 C26 1.481853
C23 C25 1.395505
C24 H50 1.083030
C24 C27 1.384468
C25 H51 1.083247
C25 C28 1.383894
C26 C29 1.469060
C26 C30 1.345684
C27 H52 1.082417
C27 C28 1.388087
C28 H53 1.082391
C30 H54 1.087818
C31 H56 1.086355
C31 H57 1.090585
C31 H55 1.090735
C32 H58 1.091285
C32 H59 1.091443
C32 H60 1.087057

Solvation input

CPCM Dielectric -0.04186522Eh

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 -1459.13891323 Eh
Nuclear Repulsion 3234.36889887 Eh
Electronic Energy -4693.50781209 Eh
One Electron Energy -8420.35051646 Eh
Two Electron Energy 3726.84270437 Eh
Potential Energy -2911.98466559 Eh
Kinetic Energy 1452.84575236 Eh
Virial Ratio 2.00433161
Dispersion correction -0.031988884 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.25526 -29.91722 -0.66197
y 2.39188 0.45082 2.84270
z 11.07128 -12.05747 -0.98619
μ [Debye] 7.83092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13891323 Eh
Final Single Point Energy -1459.17090211
CPCM Dielectric -0.04186522 Eh
Nuclear Repulsion 3234.36889887 Eh
Dispersion correction -0.031988884 Eh

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