GENERAL INFO

Title: coumoxystrobin_CONF325_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422972
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 1.355428
O1 C13 1.351446
O2 C18 1.342257
O2 C21 1.416902
O3 C14 1.208717
O4 C29 1.331060
O4 C31 1.424383
O5 C30 1.324568
O5 C32 1.423252
O6 C29 1.212366
C7 H33 1.090545
C7 H34 1.091642
C7 C8 1.501656
C7 C9 1.531094
C8 C14 1.454855
C8 C10 1.358645
C9 C12 1.524994
C9 H35 1.094715
C9 H36 1.094099
C10 C15 1.493672
C10 C11 1.446190
C11 C16 1.397290
C11 C13 1.394307
C12 H38 1.093389
C12 H37 1.094732
C12 C20 1.521875
C13 C17 1.381862
C15 H40 1.085500
C15 H39 1.091549
C15 H41 1.091712
C16 H42 1.081373
C16 C19 1.378767
C17 H43 1.083310
C17 C18 1.389633
C18 C19 1.398397
C19 H44 1.080201
C20 H45 1.091197
C20 H47 1.092200
C20 H46 1.091058
C21 H49 1.094976
C21 H48 1.090820
C21 C22 1.510207
C22 C23 1.401602
C22 C24 1.392825
C23 C25 1.395546
C23 C26 1.480710
C24 H50 1.084126
C24 C27 1.385093
C25 H51 1.082852
C25 C28 1.385167
C26 C29 1.463108
C26 C30 1.346462
C27 C28 1.386670
C27 H52 1.082395
C28 H53 1.082340
C30 H54 1.086458
C31 H57 1.086919
C31 H55 1.090489
C31 H56 1.090421
C32 H58 1.087118
C32 H59 1.091671
C32 H60 1.091953

Solvation input

CPCM Dielectric -0.04491363Eh

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 -1459.13427617 Eh
Nuclear Repulsion 3329.64573546 Eh
Electronic Energy -4788.78001163 Eh
One Electron Energy -8610.39054892 Eh
Two Electron Energy 3821.61053730 Eh
Potential Energy -2911.98910609 Eh
Kinetic Energy 1452.85482993 Eh
Virial Ratio 2.00432214
Dispersion correction -0.035713613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.12558 -34.30989 0.81570
y -1.89807 3.25691 1.35884
z -8.82516 6.74433 -2.08083
μ [Debye] 6.64848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13427617 Eh
Final Single Point Energy -1459.16998978
CPCM Dielectric -0.04491363 Eh
Nuclear Repulsion 3329.64573546 Eh
Dispersion correction -0.035713613 Eh

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