GENERAL INFO

Title: coumoxystrobin_CONF462_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422943
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 1.354298
O1 C13 1.350681
O2 C18 1.342074
O2 C21 1.414145
O3 C14 1.208734
O4 C31 1.425199
O4 C29 1.328863
O5 C30 1.322577
O5 C32 1.423828
O6 C29 1.213568
C7 C9 1.535424
C7 H33 1.091577
C7 H34 1.089003
C7 C8 1.502630
C8 C10 1.359729
C8 C14 1.457484
C9 C12 1.525715
C9 H35 1.094339
C9 H36 1.092197
C10 C11 1.448204
C10 C15 1.493367
C11 C16 1.398313
C11 C13 1.394220
C12 H37 1.095245
C12 H38 1.093761
C12 C20 1.522247
C13 C17 1.381792
C15 H39 1.092068
C15 H40 1.084170
C15 H41 1.091401
C16 H42 1.081367
C16 C19 1.378949
C17 H43 1.082847
C17 C18 1.389246
C18 C19 1.399341
C19 H44 1.080462
C20 H46 1.091256
C20 H47 1.091069
C20 H45 1.092257
C21 H48 1.095052
C21 H49 1.091092
C21 C22 1.511037
C22 C24 1.394473
C22 C23 1.401060
C23 C25 1.397399
C23 C26 1.482203
C24 H50 1.084042
C24 C27 1.383685
C25 C28 1.383443
C25 H51 1.083027
C26 C30 1.344220
C26 C29 1.468837
C27 C28 1.387516
C27 H52 1.082266
C28 H53 1.082495
C30 H54 1.087492
C31 H57 1.087048
C31 H56 1.090062
C31 H55 1.091560
C32 H60 1.087002
C32 H59 1.091583
C32 H58 1.091148

Solvation input

CPCM Dielectric -0.04690008Eh

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 -1459.13184097 Eh
Nuclear Repulsion 3394.08659909 Eh
Electronic Energy -4853.21844005 Eh
One Electron Energy -8739.65441579 Eh
Two Electron Energy 3886.43597574 Eh
Potential Energy -2911.97283666 Eh
Kinetic Energy 1452.84099569 Eh
Virial Ratio 2.00433003
Dispersion correction -0.038047515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.48282 -18.80612 -2.32330
y 5.63545 -2.64122 2.99423
z 21.13642 -20.38030 0.75612
μ [Debye] 9.82294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13184097 Eh
Final Single Point Energy -1459.16988848
CPCM Dielectric -0.04690008 Eh
Nuclear Repulsion 3394.08659909 Eh
Dispersion correction -0.038047515 Eh

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