GENERAL INFO

Title: coumoxystrobin_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422867
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 1.349297
O1 C14 1.354754
O2 C21 1.412816
O2 C18 1.341371
O3 C14 1.209148
O4 C29 1.329843
O4 C31 1.423928
O5 C30 1.322332
O5 C32 1.423062
O6 C29 1.213426
C7 H34 1.090031
C7 C8 1.502445
C7 H33 1.091478
C7 C9 1.533548
C8 C14 1.455586
C8 C10 1.360297
C9 C12 1.522938
C9 H35 1.094216
C9 H36 1.093890
C10 C15 1.493990
C10 C11 1.447127
C11 C16 1.403552
C11 C13 1.389392
C12 H38 1.094472
C12 H37 1.094365
C12 C20 1.521455
C13 C17 1.388124
C15 H39 1.084807
C15 H40 1.091719
C15 H41 1.091870
C16 H42 1.081373
C16 C19 1.373076
C17 H43 1.081472
C17 C18 1.385133
C18 C19 1.402339
C19 H44 1.082407
C20 H45 1.091948
C20 H46 1.091962
C20 H47 1.091185
C21 H48 1.091612
C21 C22 1.511733
C21 H49 1.095527
C22 C24 1.393529
C22 C23 1.400869
C23 C26 1.481008
C23 C25 1.396803
C24 H50 1.084302
C24 C27 1.384357
C25 H51 1.083019
C25 C28 1.384261
C26 C29 1.463785
C26 C30 1.346232
C27 C28 1.386904
C27 H52 1.082353
C28 H53 1.082337
C30 H54 1.087480
C31 H56 1.086977
C31 H57 1.090472
C31 H55 1.090685
C32 H60 1.091905
C32 H59 1.091257
C32 H58 1.087388

Solvation input

CPCM Dielectric -0.04452212Eh

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 -1459.13412095 Eh
Nuclear Repulsion 3404.06666658 Eh
Electronic Energy -4863.20078754 Eh
One Electron Energy -8759.06332358 Eh
Two Electron Energy 3895.86253604 Eh
Potential Energy -2911.98544163 Eh
Kinetic Energy 1452.85132068 Eh
Virial Ratio 2.00432446
Dispersion correction -0.038060701 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.91178 -24.08397 -0.17219
y -17.42597 16.97843 -0.44754
z 5.39851 -3.69160 1.70691
μ [Debye] 4.50658

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13412095 Eh
Final Single Point Energy -1459.17218165
CPCM Dielectric -0.04452212 Eh
Nuclear Repulsion 3404.06666658 Eh
Dispersion correction -0.038060701 Eh

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