GENERAL INFO

Title: coumoxystrobin_CONF138_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423056
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 1.354871
O1 C13 1.350417
O2 C21 1.412842
O2 C18 1.341021
O3 C14 1.209436
O4 C29 1.327863
O4 C31 1.424270
O5 C32 1.424798
O5 C30 1.322051
O6 C29 1.214186
C7 H33 1.090499
C7 H34 1.091783
C7 C8 1.501896
C7 C9 1.530383
C8 C14 1.453618
C8 C10 1.359680
C9 H36 1.094197
C9 C12 1.525026
C9 H35 1.094766
C10 C15 1.493730
C10 C11 1.446073
C11 C16 1.402561
C11 C13 1.390170
C12 H37 1.094859
C12 C20 1.521820
C12 H38 1.093406
C13 C17 1.387885
C15 H41 1.085520
C15 H40 1.091482
C15 H39 1.092070
C16 H42 1.081375
C16 C19 1.373198
C17 H43 1.081624
C17 C18 1.386790
C18 C19 1.402274
C19 H44 1.082213
C20 H45 1.092221
C20 H47 1.091024
C20 H46 1.091117
C21 H48 1.095451
C21 H49 1.091278
C21 C22 1.511718
C22 C23 1.400490
C22 C24 1.395028
C23 C25 1.397993
C23 C26 1.482175
C24 C27 1.383223
C24 H50 1.084285
C25 H51 1.083260
C25 C28 1.383283
C26 C29 1.468585
C26 C30 1.344350
C27 H52 1.082338
C27 C28 1.387644
C28 H53 1.082378
C30 H54 1.087914
C31 H57 1.091222
C31 H56 1.087022
C31 H55 1.089602
C32 H59 1.091569
C32 H60 1.086964
C32 H58 1.091080

Solvation input

CPCM Dielectric -0.04511795Eh

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 -1459.13326547 Eh
Nuclear Repulsion 3346.36726909 Eh
Electronic Energy -4805.50053456 Eh
One Electron Energy -8644.49746286 Eh
Two Electron Energy 3838.99692830 Eh
Potential Energy -2911.97544135 Eh
Kinetic Energy 1452.84217588 Eh
Virial Ratio 2.00433019
Dispersion correction -0.036141432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.81366 -29.37722 -1.56356
y -0.60604 -1.70263 -2.30867
z 11.51956 -11.24271 0.27685
μ [Debye] 7.12218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13326547 Eh
Final Single Point Energy -1459.1694069
CPCM Dielectric -0.04511795 Eh
Nuclear Repulsion 3346.36726909 Eh
Dispersion correction -0.036141432 Eh

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