GENERAL INFO

Title: coumoxystrobin_CONF137_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423057
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 1.354879
O1 C13 1.350393
O2 C21 1.412807
O2 C18 1.340994
O3 C14 1.209466
O4 C29 1.327829
O4 C31 1.424235
O5 C32 1.424860
O5 C30 1.322063
O6 C29 1.214217
C7 H33 1.090476
C7 H34 1.091816
C7 C8 1.501874
C7 C9 1.530404
C8 C14 1.453611
C8 C10 1.359686
C9 H36 1.094206
C9 C12 1.524997
C9 H35 1.094753
C10 C15 1.493757
C10 C11 1.445995
C11 C16 1.402544
C11 C13 1.390151
C12 H37 1.094864
C12 C20 1.521800
C12 H38 1.093406
C13 C17 1.387886
C15 H40 1.085516
C15 H39 1.091493
C15 H41 1.092081
C16 H42 1.081364
C16 C19 1.373157
C17 H43 1.081656
C17 C18 1.386766
C18 C19 1.402263
C19 H44 1.082215
C20 H47 1.092223
C20 H46 1.091024
C20 H45 1.091123
C21 H48 1.095461
C21 H49 1.091272
C21 C22 1.511723
C22 C23 1.400508
C22 C24 1.395073
C23 C25 1.398044
C23 C26 1.482209
C24 C27 1.383231
C24 H50 1.084273
C25 H51 1.083267
C25 C28 1.383276
C26 C29 1.468689
C26 C30 1.344358
C27 H52 1.082334
C27 C28 1.387662
C28 H53 1.082395
C30 H54 1.087925
C31 H57 1.091316
C31 H56 1.087099
C31 H55 1.089647
C32 H59 1.091563
C32 H60 1.086966
C32 H58 1.091086

Solvation input

CPCM Dielectric -0.04511577Eh

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 -1459.13325730 Eh
Nuclear Repulsion 3346.42971239 Eh
Electronic Energy -4805.56296969 Eh
One Electron Energy -8644.61883444 Eh
Two Electron Energy 3839.05586475 Eh
Potential Energy -2911.97469220 Eh
Kinetic Energy 1452.84143489 Eh
Virial Ratio 2.00433070
Dispersion correction -0.036145919 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.81610 -29.37685 -1.56075
y -0.73528 -1.57992 -2.31520
z 11.55203 -11.29903 0.25301
μ [Debye] 7.12616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1332573 Eh
Final Single Point Energy -1459.16940322
CPCM Dielectric -0.04511577 Eh
Nuclear Repulsion 3346.42971239 Eh
Dispersion correction -0.036145919 Eh

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