GENERAL INFO

Title: coumoxystrobin_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422913
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 1.354286
O1 C13 1.349308
O2 C18 1.342503
O2 C21 1.420396
O3 C14 1.210083
O4 C29 1.330220
O4 C31 1.424646
O5 C30 1.320493
O5 C32 1.424799
O6 C29 1.212445
C7 H33 1.092089
C7 C9 1.530293
C7 H34 1.089850
C7 C8 1.501526
C8 C10 1.359881
C8 C14 1.453934
C9 H36 1.095172
C9 H35 1.093419
C9 C12 1.524881
C10 C15 1.494091
C10 C11 1.446251
C11 C16 1.403417
C11 C13 1.389833
C12 C20 1.522022
C12 H37 1.093330
C12 H38 1.094505
C13 C17 1.386686
C15 H40 1.091844
C15 H39 1.085542
C15 H41 1.091357
C16 C19 1.374096
C16 H42 1.081479
C17 H43 1.079556
C17 C18 1.385250
C18 C19 1.402553
C19 H44 1.082384
C20 H45 1.091073
C20 H46 1.091142
C20 H47 1.092467
C21 H48 1.093897
C21 H49 1.090965
C21 C22 1.508898
C22 C23 1.399567
C22 C24 1.392765
C23 C25 1.394639
C23 C26 1.482919
C24 H50 1.083114
C24 C27 1.385457
C25 H51 1.083108
C25 C28 1.384888
C26 C30 1.347021
C26 C29 1.466017
C27 H52 1.082394
C27 C28 1.387421
C28 H53 1.082394
C30 H54 1.088016
C31 H57 1.090643
C31 H56 1.090336
C31 H55 1.086974
C32 H59 1.091071
C32 H60 1.091241
C32 H58 1.086074

Solvation input

CPCM Dielectric -0.03966279Eh

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 -1459.13840942 Eh
Nuclear Repulsion 3229.66436129 Eh
Electronic Energy -4688.80277070 Eh
One Electron Energy -8410.63456715 Eh
Two Electron Energy 3721.83179645 Eh
Potential Energy -2911.97763120 Eh
Kinetic Energy 1452.83922178 Eh
Virial Ratio 2.00433578
Dispersion correction -0.032426742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.15540 -34.64403 0.51137
y -0.73987 2.73002 1.99014
z 0.00832 0.15276 0.16108
μ [Debye] 5.23889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13840942 Eh
Final Single Point Energy -1459.17083616
CPCM Dielectric -0.03966279 Eh
Nuclear Repulsion 3229.66436129 Eh
Dispersion correction -0.032426742 Eh

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