GENERAL INFO

Title: coumoxystrobin_CONF307_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422986
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 1.355452
O1 C13 1.351452
O2 C18 1.342860
O2 C21 1.416306
O3 C14 1.208672
O4 C29 1.330115
O4 C31 1.423875
O5 C30 1.323461
O5 C32 1.422268
O6 C29 1.212844
C7 C8 1.501394
C7 H33 1.090036
C7 H34 1.091721
C7 C9 1.530758
C8 C10 1.358596
C8 C14 1.455190
C9 H36 1.093648
C9 C12 1.525000
C9 H35 1.095128
C10 C11 1.446801
C10 C15 1.494637
C11 C16 1.397379
C11 C13 1.394516
C12 C20 1.522328
C12 H38 1.093414
C12 H37 1.094437
C13 C17 1.382025
C15 H41 1.085805
C15 H39 1.091945
C15 H40 1.091489
C16 H42 1.081409
C16 C19 1.379077
C17 C18 1.389516
C17 H43 1.083465
C18 C19 1.398576
C19 H44 1.080235
C20 H45 1.091082
C20 H46 1.092578
C20 H47 1.091144
C21 H49 1.095063
C21 H48 1.091308
C21 C22 1.510020
C22 C24 1.392546
C22 C23 1.401285
C23 C26 1.480814
C23 C25 1.395551
C24 H50 1.084215
C24 C27 1.385466
C25 H51 1.082963
C25 C28 1.384943
C26 C30 1.345325
C26 C29 1.464516
C27 H52 1.082370
C27 C28 1.386576
C28 H53 1.082349
C30 H54 1.087511
C31 H55 1.090521
C31 H56 1.087298
C31 H57 1.090572
C32 H60 1.091974
C32 H58 1.087259
C32 H59 1.091705

Solvation input

CPCM Dielectric -0.04520164Eh

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 -1459.13450428 Eh
Nuclear Repulsion 3336.03060791 Eh
Electronic Energy -4795.16511219 Eh
One Electron Energy -8623.05747371 Eh
Two Electron Energy 3827.89236152 Eh
Potential Energy -2911.98605570 Eh
Kinetic Energy 1452.85155142 Eh
Virial Ratio 2.00432457
Dispersion correction -0.036175308 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.55258 -30.04441 -0.49183
y 0.16054 2.39988 2.56042
z -17.82833 14.97304 -2.85529
μ [Debye] 9.82804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13450428 Eh
Final Single Point Energy -1459.17067959
CPCM Dielectric -0.04520164 Eh
Nuclear Repulsion 3336.03060791 Eh
Dispersion correction -0.036175308 Eh

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