GENERAL INFO

Title: coumoxystrobin_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423050
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 1.349543
O1 C14 1.355381
O2 C18 1.341070
O2 C21 1.412855
O3 C14 1.209544
O4 C29 1.328245
O4 C31 1.424228
O5 C30 1.322110
O5 C32 1.423611
O6 C29 1.213939
C7 C9 1.532229
C7 H34 1.090387
C7 H33 1.091666
C7 C8 1.504223
C8 C10 1.359903
C8 C14 1.454053
C9 C12 1.523419
C9 H36 1.094982
C9 H35 1.094498
C10 C11 1.445547
C10 C15 1.493806
C11 C13 1.389865
C11 C16 1.402917
C12 H37 1.093857
C12 H38 1.094532
C12 C20 1.521109
C13 C17 1.387555
C15 H40 1.092253
C15 H41 1.091205
C15 H39 1.085590
C16 H42 1.081374
C16 C19 1.373236
C17 H43 1.081398
C17 C18 1.386066
C18 C19 1.402429
C19 H44 1.082353
C20 H45 1.091966
C20 H47 1.091093
C20 H46 1.092207
C21 C22 1.512549
C21 H48 1.095514
C21 H49 1.091396
C22 C23 1.400665
C22 C24 1.395246
C23 C26 1.482029
C23 C25 1.397816
C24 H50 1.084205
C24 C27 1.383280
C25 H51 1.083169
C25 C28 1.383278
C26 C29 1.468823
C26 C30 1.344002
C27 C28 1.387639
C27 H52 1.082300
C28 H53 1.082361
C30 H54 1.087734
C31 H55 1.091234
C31 H56 1.089654
C31 H57 1.087466
C32 H58 1.091280
C32 H60 1.087023
C32 H59 1.091608

Solvation input

CPCM Dielectric -0.04532045Eh

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 -1459.13246982 Eh
Nuclear Repulsion 3415.89556211 Eh
Electronic Energy -4875.02803192 Eh
One Electron Energy -8783.40118392 Eh
Two Electron Energy 3908.37315200 Eh
Potential Energy -2911.97846883 Eh
Kinetic Energy 1452.84599901 Eh
Virial Ratio 2.00432700
Dispersion correction -0.037957683 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.40544 -19.83381 -1.42838
y -14.86729 13.61618 -1.25111
z 9.37851 -11.45035 -2.07184
μ [Debye] 7.14333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13246982 Eh
Final Single Point Energy -1459.1704275
CPCM Dielectric -0.04532045 Eh
Nuclear Repulsion 3415.89556211 Eh
Dispersion correction -0.037957683 Eh

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