GENERAL INFO

Title: coumoxystrobin_CONF299_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422991
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 1.354704
O1 C13 1.351277
O2 C18 1.342797
O2 C21 1.415508
O3 C14 1.209000
O4 C29 1.329637
O4 C31 1.423784
O5 C32 1.423009
O5 C30 1.323437
O6 C29 1.213218
C7 C9 1.533637
C7 H34 1.090044
C7 H33 1.091641
C7 C8 1.502599
C8 C10 1.359629
C8 C14 1.457295
C9 H36 1.093845
C9 H35 1.094245
C9 C12 1.522946
C10 C11 1.447688
C10 C15 1.494704
C11 C16 1.397398
C11 C13 1.394148
C12 C20 1.521265
C12 H38 1.093846
C12 H37 1.094556
C13 C17 1.381980
C15 H40 1.091428
C15 H41 1.084574
C15 H39 1.091901
C16 H42 1.081263
C16 C19 1.378909
C17 H43 1.083302
C17 C18 1.389775
C18 C19 1.398424
C19 H44 1.080369
C20 H46 1.091170
C20 H47 1.091880
C20 H45 1.092030
C21 H49 1.095021
C21 H48 1.091215
C21 C22 1.510102
C22 C24 1.392953
C22 C23 1.401390
C23 C25 1.395796
C23 C26 1.481304
C24 C27 1.385117
C24 H50 1.084231
C25 C28 1.385012
C25 H51 1.082986
C26 C29 1.464454
C26 C30 1.345674
C27 H52 1.082434
C27 C28 1.386702
C28 H53 1.082348
C30 H54 1.087652
C31 H55 1.090522
C31 H56 1.087072
C31 H57 1.090525
C32 H58 1.087075
C32 H59 1.091972
C32 H60 1.091935

Solvation input

CPCM Dielectric -0.04515957Eh

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 -1459.13445344 Eh
Nuclear Repulsion 3345.29984238 Eh
Electronic Energy -4804.43429582 Eh
One Electron Energy -8641.67514205 Eh
Two Electron Energy 3837.24084623 Eh
Potential Energy -2911.98048497 Eh
Kinetic Energy 1452.84603153 Eh
Virial Ratio 2.00432835
Dispersion correction -0.036474159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.40121 -29.96762 -0.56640
y 9.56301 -6.35261 3.21040
z -5.96632 3.81497 -2.15135
μ [Debye] 9.92792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13445344 Eh
Final Single Point Energy -1459.1709276
CPCM Dielectric -0.04515957 Eh
Nuclear Repulsion 3345.29984238 Eh
Dispersion correction -0.036474159 Eh

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