GENERAL INFO

Title: coumoxystrobin_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422954
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 1.349553
O1 C14 1.354783
O2 C18 1.340706
O2 C21 1.413167
O3 C14 1.209467
O4 C31 1.423454
O4 C29 1.328011
O5 C30 1.322153
O5 C32 1.423754
O6 C29 1.214031
C7 C9 1.532334
C7 H33 1.090476
C7 C8 1.504017
C7 H34 1.091879
C8 C10 1.360037
C8 C14 1.454011
C9 H36 1.094301
C9 H35 1.095068
C9 C12 1.523392
C10 C15 1.493694
C10 C11 1.445700
C11 C16 1.402819
C11 C13 1.389968
C12 H37 1.093857
C12 C20 1.520998
C12 H38 1.093609
C13 C17 1.387275
C15 H39 1.085540
C15 H40 1.091491
C15 H41 1.091742
C16 H42 1.081346
C16 C19 1.373547
C17 H43 1.081502
C17 C18 1.386014
C18 C19 1.402534
C19 H44 1.082235
C20 H45 1.091715
C20 H46 1.091182
C20 H47 1.092016
C21 H48 1.095499
C21 C22 1.511968
C21 H49 1.091254
C22 C24 1.395139
C22 C23 1.400578
C23 C26 1.482237
C23 C25 1.397949
C24 H50 1.084170
C24 C27 1.383290
C25 C28 1.383108
C25 H51 1.083324
C26 C30 1.344054
C26 C29 1.468737
C27 C28 1.387609
C27 H52 1.082236
C28 H53 1.082396
C30 H54 1.087715
C31 H57 1.091033
C31 H55 1.089379
C31 H56 1.086502
C32 H59 1.091215
C32 H60 1.091672
C32 H58 1.087009

Solvation input

CPCM Dielectric -0.04506607Eh

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 -1459.13281952 Eh
Nuclear Repulsion 3371.77442761 Eh
Electronic Energy -4830.90724713 Eh
One Electron Energy -8695.30455611 Eh
Two Electron Energy 3864.39730898 Eh
Potential Energy -2911.98739093 Eh
Kinetic Energy 1452.85457141 Eh
Virial Ratio 2.00432132
Dispersion correction -0.036735095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.31594 -27.84596 -1.53002
y -0.05700 -1.40221 -1.45921
z 8.66072 -6.84350 1.81722
μ [Debye] 7.08635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13281952 Eh
Final Single Point Energy -1459.16955461
CPCM Dielectric -0.04506607 Eh
Nuclear Repulsion 3371.77442761 Eh
Dispersion correction -0.036735095 Eh

Report data Creative Commons License
This HTML file Creative Commons License