GENERAL INFO

Title: coumoxystrobin_CONF932_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422879
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 1.355879
O1 C13 1.349406
O2 C18 1.338019
O2 C21 1.425978
O3 C14 1.209097
O4 C29 1.326965
O4 C31 1.424019
O5 C30 1.321033
O5 C32 1.424768
O6 C29 1.213242
C7 H33 1.091525
C7 C8 1.501977
C7 H34 1.090943
C7 C9 1.530091
C8 C10 1.359329
C8 C14 1.453450
C9 C12 1.522428
C9 H35 1.094477
C9 H36 1.095096
C10 C15 1.494129
C10 C11 1.446059
C11 C13 1.390035
C11 C16 1.403476
C12 C20 1.521131
C12 H38 1.094444
C12 H37 1.094383
C13 C17 1.388739
C15 H39 1.091769
C15 H41 1.085482
C15 H40 1.091631
C16 H42 1.081517
C16 C19 1.372744
C17 C18 1.387107
C17 H43 1.081878
C18 C19 1.403833
C19 H44 1.082452
C20 H46 1.091064
C20 H45 1.092168
C20 H47 1.091938
C21 C22 1.498978
C21 H48 1.094670
C21 H49 1.093737
C22 C24 1.391608
C22 C23 1.399950
C23 C26 1.482727
C23 C25 1.393424
C24 C27 1.386027
C24 H50 1.083948
C25 C28 1.386388
C25 H51 1.083143
C26 C30 1.345027
C26 C29 1.466316
C27 C28 1.387308
C27 H52 1.082419
C28 H53 1.082561
C30 H54 1.087799
C31 H56 1.090794
C31 H57 1.086980
C31 H55 1.091136
C32 H60 1.087147
C32 H59 1.091357
C32 H58 1.091293

Solvation input

CPCM Dielectric -0.04647563Eh

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 -1459.13862335 Eh
Nuclear Repulsion 3124.71437079 Eh
Electronic Energy -4583.85299413 Eh
One Electron Energy -8200.83880316 Eh
Two Electron Energy 3616.98580903 Eh
Potential Energy -2911.98427441 Eh
Kinetic Energy 1452.84565106 Eh
Virial Ratio 2.00433148
Dispersion correction -0.029693237 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.69234 -30.48354 -1.79119
y -5.60126 6.56568 0.96442
z 15.20861 -14.38999 0.81861
μ [Debye] 5.57379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13862335 Eh
Final Single Point Energy -1459.16831658
CPCM Dielectric -0.04647563 Eh
Nuclear Repulsion 3124.71437079 Eh
Dispersion correction -0.029693237 Eh

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