GENERAL INFO

Title: coumoxystrobin_CONF259_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423006
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 1.354810
O1 C13 1.351431
O2 C18 1.341896
O2 C21 1.415708
O3 C14 1.208773
O4 C29 1.330838
O4 C31 1.424293
O5 C30 1.324610
O5 C32 1.423367
O6 C29 1.212592
C7 H34 1.091286
C7 H33 1.091534
C7 C8 1.501283
C7 C9 1.529341
C8 C14 1.454703
C8 C10 1.358630
C9 H36 1.095048
C9 C12 1.522267
C9 H35 1.094531
C10 C11 1.446541
C10 C15 1.493654
C11 C13 1.394569
C11 C16 1.397507
C12 H37 1.094358
C12 H38 1.094529
C12 C20 1.520680
C13 C17 1.381430
C15 H39 1.091688
C15 H40 1.085572
C15 H41 1.091580
C16 H42 1.081531
C16 C19 1.379360
C17 H43 1.083318
C17 C18 1.389852
C18 C19 1.398422
C19 H44 1.080477
C20 H46 1.091083
C20 H47 1.091893
C20 H45 1.092045
C21 H49 1.095056
C21 H48 1.090929
C21 C22 1.510121
C22 C23 1.401228
C22 C24 1.393046
C23 C25 1.395591
C23 C26 1.481112
C24 H50 1.084285
C24 C27 1.385086
C25 H51 1.083007
C25 C28 1.385088
C26 C29 1.462603
C26 C30 1.346500
C27 C28 1.386835
C27 H52 1.082488
C28 H53 1.082350
C30 H54 1.086503
C31 H55 1.087052
C31 H56 1.090586
C31 H57 1.090609
C32 H59 1.087117
C32 H60 1.091681
C32 H58 1.091944

Solvation input

CPCM Dielectric -0.04493158Eh

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 -1459.13559491 Eh
Nuclear Repulsion 3319.14711223 Eh
Electronic Energy -4778.28270714 Eh
One Electron Energy -8589.30586234 Eh
Two Electron Energy 3811.02315520 Eh
Potential Energy -2911.98891893 Eh
Kinetic Energy 1452.85332402 Eh
Virial Ratio 2.00432409
Dispersion correction -0.035359750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.46392 -35.62459 0.83934
y 1.04093 0.34872 1.38965
z -7.83645 5.70524 -2.13121
μ [Debye] 6.80978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13559491 Eh
Final Single Point Energy -1459.17095466
CPCM Dielectric -0.04493158 Eh
Nuclear Repulsion 3319.14711223 Eh
Dispersion correction -0.035359750 Eh

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