GENERAL INFO

Title: coumoxystrobin_CONF98_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422864
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 1.349356
O1 C14 1.354641
O2 C21 1.412494
O2 C18 1.341433
O3 C14 1.209211
O4 C29 1.329795
O4 C31 1.424284
O5 C30 1.322218
O5 C32 1.423040
O6 C29 1.213542
C7 H34 1.089994
C7 C8 1.502329
C7 H33 1.091399
C7 C9 1.533418
C8 C14 1.455499
C8 C10 1.360256
C9 H35 1.094247
C9 H36 1.093914
C9 C12 1.522898
C10 C15 1.493988
C10 C11 1.447014
C11 C16 1.403505
C11 C13 1.389449
C12 H37 1.094359
C12 H38 1.094473
C12 C20 1.521217
C13 C17 1.388096
C15 H41 1.084802
C15 H39 1.091659
C15 H40 1.091878
C16 H42 1.081360
C16 C19 1.373020
C17 H43 1.081501
C17 C18 1.385054
C18 C19 1.402310
C19 H44 1.082325
C20 H46 1.091907
C20 H47 1.091965
C20 H45 1.091177
C21 H48 1.091592
C21 C22 1.511939
C21 H49 1.095641
C22 C24 1.393692
C22 C23 1.400604
C23 C26 1.481091
C23 C25 1.397003
C24 H50 1.084286
C24 C27 1.384225
C25 H51 1.083015
C25 C28 1.384094
C26 C29 1.463598
C26 C30 1.346353
C27 C28 1.386949
C27 H52 1.082361
C28 H53 1.082312
C30 H54 1.087461
C31 H56 1.086875
C31 H57 1.090328
C31 H55 1.090602
C32 H60 1.091808
C32 H59 1.091164
C32 H58 1.087357

Solvation input

CPCM Dielectric -0.04441694Eh

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 -1459.13402566 Eh
Nuclear Repulsion 3406.92209936 Eh
Electronic Energy -4866.05612501 Eh
One Electron Energy -8764.75075121 Eh
Two Electron Energy 3898.69462620 Eh
Potential Energy -2911.98746205 Eh
Kinetic Energy 1452.85343640 Eh
Virial Ratio 2.00432293
Dispersion correction -0.038215608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.74259 -23.92081 -0.17821
y -17.37656 16.98284 -0.39372
z 5.65478 -3.95990 1.69488
μ [Debye] 4.44590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13402566 Eh
Final Single Point Energy -1459.17224126
CPCM Dielectric -0.04441694 Eh
Nuclear Repulsion 3406.92209936 Eh
Dispersion correction -0.038215608 Eh

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