GENERAL INFO

Title: coumoxystrobin_CONF469_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422942
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 1.356388
O1 C13 1.350042
O2 C18 1.340542
O2 C21 1.424044
O3 C14 1.209210
O4 C31 1.423813
O4 C29 1.328493
O5 C30 1.322587
O5 C32 1.424175
O6 C29 1.213060
C7 C9 1.529657
C7 H33 1.091652
C7 H34 1.091350
C7 C8 1.501437
C8 C14 1.453176
C8 C10 1.359804
C9 C12 1.522613
C9 H36 1.094933
C9 H35 1.094522
C10 C11 1.445460
C10 C15 1.493931
C11 C13 1.390135
C11 C16 1.402718
C12 C20 1.520739
C12 H38 1.094570
C12 H37 1.094332
C13 C17 1.387248
C15 H41 1.091802
C15 H40 1.085538
C15 H39 1.091531
C16 C19 1.373198
C16 H42 1.081428
C17 H43 1.081478
C17 C18 1.387338
C18 C19 1.403039
C19 H44 1.082595
C20 H45 1.091146
C20 H47 1.091915
C20 H46 1.091852
C21 C22 1.502577
C21 H48 1.092393
C21 H49 1.089663
C22 C24 1.390846
C22 C23 1.400379
C23 C26 1.483039
C23 C25 1.392173
C24 H50 1.083689
C24 C27 1.387128
C25 H51 1.083298
C25 C28 1.386768
C26 C29 1.467632
C26 C30 1.344073
C27 H52 1.082348
C27 C28 1.386200
C28 H53 1.082413
C30 H54 1.087501
C31 H56 1.090669
C31 H57 1.087040
C31 H55 1.090804
C32 H60 1.087035
C32 H59 1.091508
C32 H58 1.091594

Solvation input

CPCM Dielectric -0.04412436Eh

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 -1459.13541769 Eh
Nuclear Repulsion 3285.08357667 Eh
Electronic Energy -4744.21899436 Eh
One Electron Energy -8521.46258979 Eh
Two Electron Energy 3777.24359543 Eh
Potential Energy -2911.98744167 Eh
Kinetic Energy 1452.85202397 Eh
Virial Ratio 2.00432487
Dispersion correction -0.034021887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.80622 -27.95387 -1.14765
y -14.12184 14.65123 0.52939
z 13.97647 -12.91618 1.06028
μ [Debye] 4.19324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13541769 Eh
Final Single Point Energy -1459.16943958
CPCM Dielectric -0.04412436 Eh
Nuclear Repulsion 3285.08357667 Eh
Dispersion correction -0.034021887 Eh

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