GENERAL INFO

Title: coumoxystrobin_CONF940_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422875
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 1.356028
O1 C13 1.349600
O2 C18 1.338479
O2 C21 1.425876
O3 C14 1.209182
O4 C31 1.424640
O4 C29 1.326381
O5 C30 1.321455
O5 C32 1.425011
O6 C29 1.213022
C7 H33 1.091419
C7 C8 1.502190
C7 H34 1.091259
C7 C9 1.530106
C8 C10 1.359657
C8 C14 1.453309
C9 C12 1.522839
C9 H35 1.094562
C9 H36 1.095156
C10 C15 1.493864
C10 C11 1.446259
C11 C13 1.389940
C11 C16 1.403712
C12 C20 1.520928
C12 H38 1.094617
C12 H37 1.094309
C13 C17 1.388900
C15 H41 1.091561
C15 H40 1.085473
C15 H39 1.091742
C16 H42 1.081496
C16 C19 1.372790
C17 C18 1.387251
C17 H43 1.081738
C18 C19 1.404128
C19 H44 1.082329
C20 H46 1.091136
C20 H45 1.092012
C20 H47 1.091908
C21 C22 1.499508
C21 H48 1.094831
C21 H49 1.093614
C22 C24 1.392006
C22 C23 1.399928
C23 C26 1.482312
C23 C25 1.394400
C24 C27 1.385467
C24 H50 1.083887
C25 C28 1.385476
C25 H51 1.083009
C26 C30 1.345592
C26 C29 1.467254
C27 C28 1.387506
C27 H52 1.082301
C28 H53 1.082468
C30 H54 1.087807
C31 H57 1.086837
C31 H55 1.090919
C31 H56 1.090551
C32 H60 1.087077
C32 H59 1.091284
C32 H58 1.091566

Solvation input

CPCM Dielectric -0.04629974Eh

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 -1459.13850006 Eh
Nuclear Repulsion 3123.14008958 Eh
Electronic Energy -4582.27858965 Eh
One Electron Energy -8197.65698537 Eh
Two Electron Energy 3615.37839572 Eh
Potential Energy -2911.97388547 Eh
Kinetic Energy 1452.83538541 Eh
Virial Ratio 2.00433849
Dispersion correction -0.029737735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.39552 -30.25591 -1.86039
y -5.31898 6.35602 1.03704
z 15.75649 -14.89356 0.86293
μ [Debye] 5.84125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13850006 Eh
Final Single Point Energy -1459.1682378
CPCM Dielectric -0.04629974 Eh
Nuclear Repulsion 3123.14008958 Eh
Dispersion correction -0.029737735 Eh

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