GENERAL INFO

Title: coumoxystrobin_CONF1018_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423085
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 C13 1.349487
O1 C14 1.356609
O2 C18 1.337830
O2 C21 1.425837
O3 C14 1.208835
O4 C29 1.328881
O4 C31 1.424664
O5 C30 1.320382
O5 C32 1.424187
O6 C29 1.212813
C7 C8 1.501809
C7 C9 1.529469
C7 H33 1.091346
C7 H34 1.091426
C8 C10 1.359316
C8 C14 1.453419
C9 C12 1.523086
C9 H35 1.095074
C9 H36 1.094468
C10 C11 1.445797
C10 C15 1.494019
C11 C13 1.390169
C11 C16 1.403321
C12 H38 1.094288
C12 C20 1.520892
C12 H37 1.094580
C13 C17 1.389548
C15 H40 1.091494
C15 H41 1.085553
C15 H39 1.091917
C16 H42 1.081464
C16 C19 1.372430
C17 H43 1.082058
C17 C18 1.387093
C18 C19 1.404204
C19 H44 1.082459
C20 H46 1.091972
C20 H47 1.091833
C20 H45 1.091104
C21 H49 1.094636
C21 H48 1.093289
C21 C22 1.499101
C22 C24 1.392564
C22 C23 1.399167
C23 C25 1.393716
C23 C26 1.483132
C24 H50 1.083864
C24 C27 1.385342
C25 H51 1.083118
C25 C28 1.385386
C26 C29 1.466780
C26 C30 1.344628
C27 H52 1.082371
C27 C28 1.388058
C28 H53 1.082410
C30 H54 1.087955
C31 H55 1.087047
C31 H56 1.090594
C31 H57 1.090521
C32 H59 1.091887
C32 H60 1.086797
C32 H58 1.091057

Solvation input

CPCM Dielectric -0.04625486Eh

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 -1459.13866379 Eh
Nuclear Repulsion 3115.12763269 Eh
Electronic Energy -4574.26629648 Eh
One Electron Energy -8181.09871918 Eh
Two Electron Energy 3606.83242270 Eh
Potential Energy -2911.98307316 Eh
Kinetic Energy 1452.84440937 Eh
Virial Ratio 2.00433237
Dispersion correction -0.029641437 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.74313 -33.95767 -0.21455
y -10.98687 11.62883 0.64196
z -4.61181 1.64000 -2.97181
μ [Debye] 7.74719

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13866379 Eh
Final Single Point Energy -1459.16830523
CPCM Dielectric -0.04625486 Eh
Nuclear Repulsion 3115.12763269 Eh
Dispersion correction -0.029641437 Eh

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