GENERAL INFO

Title: coumoxystrobin_CONF317_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422979
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 1.354963
O1 C13 1.351516
O2 C18 1.342266
O2 C21 1.415732
O3 C14 1.209160
O4 C29 1.329085
O4 C31 1.424217
O5 C30 1.323121
O5 C32 1.424534
O6 C29 1.213220
C7 C8 1.501794
C7 H34 1.090112
C7 H33 1.091532
C7 C9 1.531162
C8 C14 1.454955
C8 C10 1.358728
C9 H36 1.095330
C9 H35 1.093814
C9 C12 1.524947
C10 C11 1.446505
C10 C15 1.494068
C11 C16 1.397479
C11 C13 1.394486
C12 H38 1.094478
C12 H37 1.093306
C12 C20 1.522052
C13 C17 1.381851
C15 H40 1.091643
C15 H39 1.091628
C15 H41 1.085729
C16 H42 1.081455
C16 C19 1.378868
C17 H43 1.083055
C17 C18 1.389825
C18 C19 1.399089
C19 H44 1.080097
C20 H45 1.091051
C20 H46 1.092333
C20 H47 1.091085
C21 H49 1.095053
C21 H48 1.090955
C21 C22 1.509365
C22 C23 1.401879
C22 C24 1.392389
C23 C25 1.395568
C23 C26 1.481787
C24 H50 1.084283
C24 C27 1.385271
C25 H51 1.083148
C25 C28 1.385476
C26 C29 1.464485
C26 C30 1.345933
C27 C28 1.386820
C27 H52 1.082330
C28 H53 1.082404
C30 H54 1.087351
C31 H56 1.090686
C31 H57 1.086759
C31 H55 1.090448
C32 H58 1.087089
C32 H59 1.091632
C32 H60 1.091705

Solvation input

CPCM Dielectric -0.04508913Eh

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 -1459.13465327 Eh
Nuclear Repulsion 3316.73401805 Eh
Electronic Energy -4775.86867132 Eh
One Electron Energy -8584.48676467 Eh
Two Electron Energy 3808.61809335 Eh
Potential Energy -2911.98249460 Eh
Kinetic Energy 1452.84784133 Eh
Virial Ratio 2.00432723
Dispersion correction -0.035795412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.13673 -32.63627 -0.49955
y 5.68972 -2.80772 2.88200
z -12.36392 9.84258 -2.52134
μ [Debye] 9.81564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13465327 Eh
Final Single Point Energy -1459.17044868
CPCM Dielectric -0.04508913 Eh
Nuclear Repulsion 3316.73401805 Eh
Dispersion correction -0.035795412 Eh

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