GENERAL INFO

Title: coumoxystrobin_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423028
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 1.349570
O1 C14 1.355125
O2 C18 1.341455
O2 C21 1.414044
O3 C14 1.209273
O4 C29 1.329495
O4 C31 1.423793
O5 C30 1.322663
O5 C32 1.422660
O6 C29 1.213488
C7 H34 1.091624
C7 C8 1.501844
C7 H33 1.090486
C7 C9 1.530570
C8 C14 1.453647
C8 C10 1.359606
C9 C12 1.525233
C9 H35 1.094854
C9 H36 1.094185
C10 C15 1.493802
C10 C11 1.445697
C11 C16 1.403308
C11 C13 1.389671
C12 C20 1.521891
C12 H38 1.093403
C12 H37 1.094785
C13 C17 1.388078
C15 H40 1.091638
C15 H39 1.085508
C15 H41 1.091872
C16 H42 1.081471
C16 C19 1.373077
C17 C18 1.385638
C17 H43 1.081323
C18 C19 1.402695
C19 H44 1.082498
C20 H45 1.091034
C20 H46 1.092226
C20 H47 1.091163
C21 C22 1.510849
C21 H49 1.095496
C21 H48 1.091458
C22 C24 1.393084
C22 C23 1.401081
C23 C26 1.481498
C23 C25 1.396102
C24 H50 1.084348
C24 C27 1.384709
C25 H51 1.083025
C25 C28 1.384898
C26 C29 1.464189
C26 C30 1.346272
C27 C28 1.386773
C27 H52 1.082363
C28 H53 1.082359
C30 H54 1.087573
C31 H55 1.087093
C31 H56 1.090594
C31 H57 1.090666
C32 H60 1.091835
C32 H58 1.087380
C32 H59 1.091529

Solvation input

CPCM Dielectric -0.04507785Eh

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 -1459.13460075 Eh
Nuclear Repulsion 3351.92604601 Eh
Electronic Energy -4811.06064676 Eh
One Electron Energy -8655.08226508 Eh
Two Electron Energy 3844.02161832 Eh
Potential Energy -2911.98604892 Eh
Kinetic Energy 1452.85144818 Eh
Virial Ratio 2.00432470
Dispersion correction -0.036274052 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.86265 -30.14499 -0.28234
y -13.97899 13.32728 -0.65171
z 2.56724 -0.84604 1.72120
μ [Debye] 4.73278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13460075 Eh
Final Single Point Energy -1459.1708748
CPCM Dielectric -0.04507785 Eh
Nuclear Repulsion 3351.92604601 Eh
Dispersion correction -0.036274052 Eh

Report data Creative Commons License
This HTML file Creative Commons License