GENERAL INFO

Title: coumoxystrobin_CONF660_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422917
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 1.354683
O1 C13 1.349390
O2 C18 1.340063
O2 C21 1.423091
O3 C14 1.209180
O4 C31 1.424206
O4 C29 1.328305
O5 C30 1.323494
O5 C32 1.424726
O6 C29 1.213362
C7 C9 1.532406
C7 C8 1.502843
C7 H33 1.091627
C7 H34 1.090034
C8 C14 1.455251
C8 C10 1.360671
C9 H36 1.093640
C9 H35 1.094138
C9 C12 1.522742
C10 C11 1.447468
C10 C15 1.493894
C11 C16 1.403610
C11 C13 1.389359
C12 C20 1.521507
C12 H37 1.094296
C12 H38 1.093956
C13 C17 1.387640
C15 H40 1.084578
C15 H41 1.091755
C15 H39 1.091420
C16 H42 1.081215
C16 C19 1.373474
C17 H43 1.081413
C17 C18 1.387270
C18 C19 1.402961
C19 H44 1.082092
C20 H47 1.091868
C20 H46 1.091074
C20 H45 1.091828
C21 C22 1.500976
C21 H48 1.093072
C21 H49 1.091325
C22 C24 1.390654
C22 C23 1.400588
C23 C25 1.392687
C23 C26 1.483458
C24 H50 1.083620
C24 C27 1.386633
C25 C28 1.386783
C25 H51 1.083128
C26 C30 1.344032
C26 C29 1.467277
C27 H52 1.082261
C27 C28 1.386425
C28 H53 1.082369
C30 H54 1.087687
C31 H57 1.086739
C31 H56 1.090643
C31 H55 1.090607
C32 H60 1.091625
C32 H58 1.086940
C32 H59 1.091572

Solvation input

CPCM Dielectric -0.04402040Eh

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 -1459.13476095 Eh
Nuclear Repulsion 3283.80073596 Eh
Electronic Energy -4742.93549691 Eh
One Electron Energy -8518.56660865 Eh
Two Electron Energy 3775.63111175 Eh
Potential Energy -2911.98505429 Eh
Kinetic Energy 1452.85029334 Eh
Virial Ratio 2.00432561
Dispersion correction -0.034022595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.86282 -23.99423 -1.13141
y -15.54301 15.54005 -0.00297
z 12.67388 -11.50883 1.16505
μ [Debye] 4.12793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13476095 Eh
Final Single Point Energy -1459.16878354
CPCM Dielectric -0.0440204 Eh
Nuclear Repulsion 3283.80073596 Eh
Dispersion correction -0.034022595 Eh

Report data Creative Commons License
This HTML file Creative Commons License