GENERAL INFO

Title: coumoxystrobin_CONF549_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422930
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 1.355987
O1 C13 1.350107
O2 C18 1.339780
O2 C21 1.423008
O3 C14 1.209105
O4 C31 1.424092
O4 C29 1.328408
O5 C32 1.424390
O5 C30 1.323394
O6 C29 1.213242
C7 H33 1.091889
C7 C9 1.529148
C7 C8 1.501503
C7 H34 1.091155
C8 C10 1.359475
C8 C14 1.453051
C9 C12 1.522377
C9 H35 1.094479
C9 H36 1.094970
C10 C15 1.493894
C10 C11 1.445818
C11 C13 1.389633
C11 C16 1.403072
C12 C20 1.520641
C12 H38 1.094608
C12 H37 1.094373
C13 C17 1.388146
C15 H41 1.085476
C15 H39 1.091816
C15 H40 1.091561
C16 C19 1.373181
C16 H42 1.081447
C17 H43 1.081579
C17 C18 1.387588
C18 C19 1.403312
C19 H44 1.082542
C20 H45 1.091187
C20 H47 1.092009
C20 H46 1.091944
C21 C22 1.501658
C21 H48 1.092811
C21 H49 1.090708
C22 C24 1.390721
C22 C23 1.400408
C23 C25 1.392417
C23 C26 1.483375
C24 H50 1.083684
C24 C27 1.387076
C25 H51 1.083284
C25 C28 1.386986
C26 C29 1.467667
C26 C30 1.343885
C27 H52 1.082406
C27 C28 1.386431
C28 H53 1.082401
C30 H54 1.087724
C31 H55 1.090522
C31 H56 1.087058
C31 H57 1.090765
C32 H59 1.087085
C32 H58 1.091568
C32 H60 1.091740

Solvation input

CPCM Dielectric -0.04430813Eh

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 -1459.13621887 Eh
Nuclear Repulsion 3252.92928074 Eh
Electronic Energy -4712.06549961 Eh
One Electron Energy -8456.97198404 Eh
Two Electron Energy 3744.90648443 Eh
Potential Energy -2911.98283994 Eh
Kinetic Energy 1452.84662107 Eh
Virial Ratio 2.00432915
Dispersion correction -0.033195815 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.97295 -29.10380 -1.13086
y -13.76387 14.07209 0.30822
z 13.16927 -12.06074 1.10853
μ [Debye] 4.10063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13621887 Eh
Final Single Point Energy -1459.16941468
CPCM Dielectric -0.04430813 Eh
Nuclear Repulsion 3252.92928074 Eh
Dispersion correction -0.033195815 Eh

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