GENERAL INFO

Title: coumoxystrobin_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422928
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 1.349007
O1 C14 1.355698
O2 C18 1.341355
O2 C21 1.412434
O3 C14 1.209396
O4 C29 1.329464
O4 C31 1.423836
O5 C30 1.323017
O5 C32 1.423293
O6 C29 1.213425
C7 C8 1.504411
C7 H33 1.090268
C7 H34 1.091826
C7 C9 1.532230
C8 C10 1.359966
C8 C14 1.454105
C9 H36 1.094482
C9 H35 1.094969
C9 C12 1.523093
C10 C11 1.445585
C10 C15 1.493965
C11 C16 1.403339
C11 C13 1.389670
C12 C20 1.521375
C12 H38 1.093763
C12 H37 1.094660
C13 C17 1.388256
C15 H41 1.091144
C15 H40 1.085645
C15 H39 1.092155
C16 H42 1.081482
C16 C19 1.373076
C17 H43 1.081525
C17 C18 1.385298
C18 C19 1.402459
C19 H44 1.082338
C20 H45 1.092020
C20 H46 1.091112
C20 H47 1.092194
C21 H48 1.091634
C21 H49 1.095610
C21 C22 1.511514
C22 C24 1.393676
C22 C23 1.400727
C23 C26 1.481047
C23 C25 1.397181
C24 H50 1.084299
C24 C27 1.384124
C25 H51 1.082954
C25 C28 1.384145
C26 C29 1.464393
C26 C30 1.345998
C27 H52 1.082379
C27 C28 1.387028
C28 H53 1.082332
C30 H54 1.087427
C31 H57 1.090427
C31 H55 1.090700
C31 H56 1.086974
C32 H60 1.091746
C32 H59 1.091616
C32 H58 1.087368

Solvation input

CPCM Dielectric -0.04466932Eh

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 -1459.13407057 Eh
Nuclear Repulsion 3398.31016895 Eh
Electronic Energy -4857.44423952 Eh
One Electron Energy -8747.71816753 Eh
Two Electron Energy 3890.27392802 Eh
Potential Energy -2911.98163513 Eh
Kinetic Energy 1452.84756456 Eh
Virial Ratio 2.00432702
Dispersion correction -0.037456827 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.47933 -23.72844 -0.24911
y -16.74299 16.40961 -0.33337
z 4.21090 -2.49788 1.71302
μ [Debye] 4.48080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13407057 Eh
Final Single Point Energy -1459.1715274
CPCM Dielectric -0.04466932 Eh
Nuclear Repulsion 3398.31016895 Eh
Dispersion correction -0.037456827 Eh

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