GENERAL INFO

Title: coumoxystrobin_CONF908_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422888
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 1.348543
O1 C14 1.356514
O2 C18 1.338373
O2 C21 1.425359
O3 C14 1.209319
O4 C31 1.423930
O4 C29 1.326670
O5 C32 1.424111
O5 C30 1.321548
O6 C29 1.213069
C7 H34 1.090448
C7 H33 1.091733
C7 C8 1.504776
C7 C9 1.531892
C8 C10 1.360368
C8 C14 1.454067
C9 H35 1.094598
C9 C12 1.523394
C9 H36 1.094927
C10 C15 1.494320
C10 C11 1.445967
C11 C16 1.403701
C11 C13 1.389902
C12 H37 1.093773
C12 H38 1.094166
C12 C20 1.521474
C13 C17 1.388627
C15 H41 1.091920
C15 H40 1.085570
C15 H39 1.091252
C16 H42 1.081433
C16 C19 1.372980
C17 C18 1.386956
C17 H43 1.081716
C18 C19 1.404029
C19 H44 1.082356
C20 H45 1.092223
C20 H46 1.091212
C20 H47 1.092089
C21 C22 1.498930
C21 H48 1.094956
C21 H49 1.093486
C22 C24 1.392123
C22 C23 1.399552
C23 C26 1.482581
C23 C25 1.394079
C24 C27 1.385629
C24 H50 1.083886
C25 C28 1.385979
C25 H51 1.082981
C26 C29 1.467215
C26 C30 1.345194
C27 H52 1.082348
C27 C28 1.387592
C28 H53 1.082515
C30 H54 1.087887
C31 H55 1.086720
C31 H56 1.090741
C31 H57 1.090275
C32 H59 1.087099
C32 H58 1.091425
C32 H60 1.091447

Solvation input

CPCM Dielectric -0.04644677Eh

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 -1459.13742914 Eh
Nuclear Repulsion 3144.58000190 Eh
Electronic Energy -4603.71743104 Eh
One Electron Energy -8240.58703157 Eh
Two Electron Energy 3636.86960052 Eh
Potential Energy -2911.97718036 Eh
Kinetic Energy 1452.83975122 Eh
Virial Ratio 2.00433474
Dispersion correction -0.030498943 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.32733 -30.05166 -1.72433
y 6.64504 -5.27951 1.36553
z 3.64392 -3.23274 0.41117
μ [Debye] 5.68764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13742914 Eh
Final Single Point Energy -1459.16792808
CPCM Dielectric -0.04644677 Eh
Nuclear Repulsion 3144.5800019 Eh
Dispersion correction -0.030498943 Eh

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