GENERAL INFO

Title: coumoxystrobin_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422948
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 1.348926
O1 C14 1.355412
O2 C18 1.341446
O2 C21 1.413552
O3 C14 1.209451
O4 C29 1.329463
O4 C31 1.423757
O5 C30 1.322450
O5 C32 1.422826
O6 C29 1.213456
C7 H34 1.091683
C7 H33 1.090422
C7 C8 1.504440
C7 C9 1.532304
C8 C14 1.454069
C8 C10 1.360277
C9 H36 1.094509
C9 H35 1.095040
C9 C12 1.523381
C10 C15 1.494091
C10 C11 1.445359
C11 C16 1.403392
C11 C13 1.389519
C12 C20 1.521184
C12 H38 1.093730
C12 H37 1.094514
C13 C17 1.388044
C15 H39 1.085608
C15 H40 1.091276
C15 H41 1.092196
C16 H42 1.081504
C16 C19 1.373196
C17 H43 1.081443
C17 C18 1.385217
C18 C19 1.402581
C19 H44 1.082509
C20 H45 1.092004
C20 H47 1.092166
C20 H46 1.091050
C21 H48 1.091511
C21 H49 1.095469
C21 C22 1.511240
C22 C24 1.393300
C22 C23 1.401030
C23 C26 1.481042
C23 C25 1.396533
C24 H50 1.084272
C24 C27 1.384543
C25 H51 1.083028
C25 C28 1.384638
C26 C29 1.463859
C26 C30 1.346119
C27 H52 1.082364
C27 C28 1.386823
C28 H53 1.082378
C30 H54 1.087514
C31 H57 1.090677
C31 H55 1.090689
C31 H56 1.087050
C32 H59 1.091830
C32 H60 1.087798
C32 H58 1.091525

Solvation input

CPCM Dielectric -0.04530122Eh

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 -1459.13413552 Eh
Nuclear Repulsion 3403.07561912 Eh
Electronic Energy -4862.20975464 Eh
One Electron Energy -8757.24369501 Eh
Two Electron Energy 3895.03394037 Eh
Potential Energy -2911.98497558 Eh
Kinetic Energy 1452.85084006 Eh
Virial Ratio 2.00432480
Dispersion correction -0.037684031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.05161 -23.29568 -0.24407
y -17.45624 16.91125 -0.54498
z 3.24851 -1.51591 1.73260
μ [Debye] 4.65814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13413552 Eh
Final Single Point Energy -1459.17181955
CPCM Dielectric -0.04530122 Eh
Nuclear Repulsion 3403.07561912 Eh
Dispersion correction -0.037684031 Eh

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