GENERAL INFO

Title: coumoxystrobin_CONF955_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422869
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 1.356072
O1 C13 1.349423
O2 C18 1.338180
O2 C21 1.425931
O3 C14 1.209381
O4 C29 1.327083
O4 C31 1.425066
O5 C30 1.321622
O5 C32 1.425241
O6 C29 1.213430
C7 C8 1.502231
C7 H34 1.091397
C7 C9 1.529708
C7 H33 1.091298
C8 C10 1.359677
C8 C14 1.453275
C9 C12 1.522735
C9 H35 1.094668
C9 H36 1.095118
C10 C15 1.493963
C10 C11 1.446050
C11 C13 1.390004
C11 C16 1.403763
C12 C20 1.520857
C12 H38 1.094565
C12 H37 1.094230
C13 C17 1.388914
C15 H39 1.091508
C15 H41 1.085504
C15 H40 1.091790
C16 H42 1.081503
C16 C19 1.372652
C17 C18 1.387260
C17 H43 1.081605
C18 C19 1.404398
C19 H44 1.082304
C20 H46 1.091110
C20 H45 1.091955
C20 H47 1.091931
C21 C22 1.499408
C21 H48 1.094663
C21 H49 1.092375
C22 C23 1.399704
C22 C24 1.392099
C23 C25 1.394419
C23 C26 1.482896
C24 H50 1.083886
C24 C27 1.385514
C25 C28 1.385625
C25 H51 1.082952
C26 C29 1.467733
C26 C30 1.345592
C27 C28 1.387655
C27 H52 1.082371
C28 H53 1.082446
C30 H54 1.087815
C31 H55 1.086843
C31 H56 1.091190
C31 H57 1.090548
C32 H60 1.087091
C32 H59 1.091441
C32 H58 1.091600

Solvation input

CPCM Dielectric -0.04624808Eh

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 -1459.13785816 Eh
Nuclear Repulsion 3145.90332250 Eh
Electronic Energy -4605.04118065 Eh
One Electron Energy -8243.22228827 Eh
Two Electron Energy 3638.18110762 Eh
Potential Energy -2911.96941384 Eh
Kinetic Energy 1452.83155568 Eh
Virial Ratio 2.00434070
Dispersion correction -0.030272791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.48609 -29.33362 -1.84754
y -6.03432 7.17317 1.13885
z 16.62664 -15.76859 0.85805
μ [Debye] 5.93205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13785816 Eh
Final Single Point Energy -1459.16813095
CPCM Dielectric -0.04624808 Eh
Nuclear Repulsion 3145.9033225 Eh
Dispersion correction -0.030272791 Eh

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