GENERAL INFO

Title: coumoxystrobin_CONF926_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422883
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 1.356067
O1 C13 1.349753
O2 C18 1.338621
O2 C21 1.425698
O3 C14 1.209362
O4 C31 1.424242
O4 C29 1.327271
O5 C32 1.424701
O5 C30 1.322074
O6 C29 1.213331
C7 C8 1.501945
C7 H34 1.091266
C7 C9 1.529292
C7 H33 1.091462
C8 C10 1.359594
C8 C14 1.453077
C9 C12 1.522747
C9 H35 1.094421
C9 H36 1.095047
C10 C15 1.493791
C10 C11 1.446271
C11 C13 1.389910
C11 C16 1.403697
C12 C20 1.520534
C12 H38 1.094603
C12 H37 1.094287
C13 C17 1.388898
C15 H40 1.091489
C15 H39 1.085517
C15 H41 1.091651
C16 H42 1.081504
C16 C19 1.372720
C17 C18 1.386964
C17 H43 1.081557
C18 C19 1.404228
C19 H44 1.082367
C20 H46 1.091143
C20 H45 1.091950
C20 H47 1.091853
C21 C22 1.498306
C21 H48 1.094527
C21 H49 1.093547
C22 C24 1.390502
C22 C23 1.399888
C23 C25 1.391655
C23 C26 1.482876
C24 H50 1.083597
C24 C27 1.386909
C25 H51 1.082868
C25 C28 1.387287
C26 C30 1.344424
C26 C29 1.466243
C27 C28 1.386733
C27 H52 1.082254
C28 H53 1.082447
C30 H54 1.087912
C31 H57 1.090176
C31 H55 1.086962
C31 H56 1.090990
C32 H60 1.091500
C32 H59 1.087082
C32 H58 1.091387

Solvation input

CPCM Dielectric -0.04674291Eh

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 -1459.13864394 Eh
Nuclear Repulsion 3141.07146588 Eh
Electronic Energy -4600.21010982 Eh
One Electron Energy -8233.74962366 Eh
Two Electron Energy 3633.53951384 Eh
Potential Energy -2911.98674333 Eh
Kinetic Energy 1452.84809939 Eh
Virial Ratio 2.00432980
Dispersion correction -0.029923237 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.52664 -30.33350 -1.80685
y -6.93770 7.70746 0.76976
z 15.34534 -14.43062 0.91472
μ [Debye] 5.50695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13864394 Eh
Final Single Point Energy -1459.16856718
CPCM Dielectric -0.04674291 Eh
Nuclear Repulsion 3141.07146588 Eh
Dispersion correction -0.029923237 Eh

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