GENERAL INFO

Title: coumoxystrobin_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422926
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 1.354314
O1 C13 1.349608
O2 C18 1.342197
O2 C21 1.420820
O3 C14 1.209960
O4 C29 1.329448
O4 C31 1.424575
O5 C30 1.320366
O5 C32 1.425513
O6 C29 1.212661
C7 C9 1.532706
C7 H33 1.092005
C7 H34 1.089743
C7 C8 1.502905
C8 C10 1.360707
C8 C14 1.455413
C9 H36 1.093687
C9 C12 1.522365
C9 H35 1.094230
C10 C11 1.447552
C10 C15 1.494262
C11 C16 1.403588
C11 C13 1.389597
C12 H38 1.093866
C12 C20 1.521215
C12 H37 1.094553
C13 C17 1.386825
C15 H41 1.091641
C15 H40 1.084537
C15 H39 1.091629
C16 H42 1.081390
C16 C19 1.373932
C17 C18 1.385661
C17 H43 1.079811
C18 C19 1.402265
C19 H44 1.082390
C20 H45 1.091170
C20 H46 1.091973
C20 H47 1.091993
C21 H48 1.093513
C21 H49 1.090807
C21 C22 1.509099
C22 C23 1.399621
C22 C24 1.392935
C23 C25 1.395167
C23 C26 1.482511
C24 C27 1.385376
C24 H50 1.083234
C25 H51 1.083105
C25 C28 1.384974
C26 C30 1.347034
C26 C29 1.466725
C27 C28 1.387373
C27 H52 1.082431
C28 H53 1.082417
C30 H54 1.087954
C31 H55 1.090617
C31 H57 1.090386
C31 H56 1.086910
C32 H58 1.090476
C32 H59 1.090734
C32 H60 1.085907

Solvation input

CPCM Dielectric -0.03960528Eh

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 -1459.13838368 Eh
Nuclear Repulsion 3254.31525671 Eh
Electronic Energy -4713.45364040 Eh
One Electron Energy -8459.94948415 Eh
Two Electron Energy 3746.49584375 Eh
Potential Energy -2911.97429631 Eh
Kinetic Energy 1452.83591263 Eh
Virial Ratio 2.00433805
Dispersion correction -0.032920221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.34676 -30.89191 0.45485
y -1.72559 3.73326 2.00767
z 5.38255 -5.09197 0.29058
μ [Debye] 5.28429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13838368 Eh
Final Single Point Energy -1459.1713039
CPCM Dielectric -0.03960528 Eh
Nuclear Repulsion 3254.31525671 Eh
Dispersion correction -0.032920221 Eh

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