GENERAL INFO

Title: coumoxystrobin_CONF183_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423034
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 1.349674
O1 C14 1.355367
O2 C18 1.341446
O2 C21 1.412683
O3 C14 1.209323
O4 C29 1.329569
O4 C31 1.423839
O5 C30 1.322091
O5 C32 1.422900
O6 C29 1.213633
C7 H34 1.091712
C7 H33 1.090407
C7 C8 1.501912
C7 C9 1.531073
C8 C14 1.453622
C8 C10 1.359655
C9 C12 1.525268
C9 H36 1.094223
C9 H35 1.094985
C10 C15 1.493911
C10 C11 1.445361
C11 C16 1.403359
C11 C13 1.389817
C12 H37 1.094779
C12 H38 1.093423
C12 C20 1.521787
C13 C17 1.388204
C15 H41 1.085498
C15 H39 1.091523
C15 H40 1.091963
C16 H42 1.081491
C16 C19 1.372755
C17 C18 1.385235
C17 H43 1.081485
C18 C19 1.402569
C19 H44 1.082416
C20 H45 1.092214
C20 H47 1.091065
C20 H46 1.091141
C21 C22 1.511507
C21 H49 1.095624
C21 H48 1.091582
C22 C24 1.393655
C22 C23 1.400851
C23 C26 1.481317
C23 C25 1.396809
C24 H50 1.084398
C24 C27 1.384283
C25 H51 1.083072
C25 C28 1.384481
C26 C29 1.463819
C26 C30 1.346359
C27 C28 1.386954
C27 H52 1.082376
C28 H53 1.082359
C30 H54 1.087527
C31 H57 1.087075
C31 H55 1.090702
C31 H56 1.090760
C32 H58 1.091845
C32 H60 1.091330
C32 H59 1.087527

Solvation input

CPCM Dielectric -0.04466913Eh

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 -1459.13407950 Eh
Nuclear Repulsion 3364.51037430 Eh
Electronic Energy -4823.64445379 Eh
One Electron Energy -8680.18054424 Eh
Two Electron Energy 3856.53609045 Eh
Potential Energy -2911.98462703 Eh
Kinetic Energy 1452.85054753 Eh
Virial Ratio 2.00432497
Dispersion correction -0.036778427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.59341 -29.86598 -0.27257
y -14.23377 13.77403 -0.45974
z 3.30123 -1.58592 1.71530
μ [Debye] 4.56670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1340795 Eh
Final Single Point Energy -1459.17085792
CPCM Dielectric -0.04466913 Eh
Nuclear Repulsion 3364.5103743 Eh
Dispersion correction -0.036778427 Eh

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