GENERAL INFO

Title: coumoxystrobin_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422714
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 1.352716
O1 C14 1.356825
O2 C18 1.343755
O2 C21 1.414470
O3 C14 1.213021
O4 C29 1.329711
O4 C31 1.425787
O5 C30 1.323875
O5 C32 1.426075
O6 C29 1.216097
C7 C8 1.504380
C7 H33 1.090180
C7 H34 1.091406
C7 C9 1.531583
C8 C10 1.360750
C8 C14 1.451034
C9 H36 1.094127
C9 H35 1.094637
C9 C12 1.522814
C10 C11 1.444556
C10 C15 1.493260
C11 C16 1.403427
C11 C13 1.388884
C12 C20 1.521249
C12 H38 1.093657
C12 H37 1.094523
C13 C17 1.387837
C15 H39 1.090760
C15 H41 1.085343
C15 H40 1.092002
C16 H42 1.081234
C16 C19 1.372906
C17 H43 1.081437
C17 C18 1.384884
C18 C19 1.402405
C19 H44 1.082186
C20 H45 1.091688
C20 H46 1.090572
C20 H47 1.091810
C21 H48 1.091259
C21 H49 1.094976
C21 C22 1.511501
C22 C24 1.393723
C22 C23 1.400823
C23 C26 1.481031
C23 C25 1.397023
C24 H50 1.083951
C24 C27 1.384489
C25 H51 1.082822
C25 C28 1.384429
C26 C29 1.462069
C26 C30 1.346565
C27 H52 1.082049
C27 C28 1.387225
C28 H53 1.082016
C30 H54 1.086960
C31 H56 1.090026
C31 H57 1.090121
C31 H55 1.086344
C32 H58 1.091059
C32 H60 1.091113
C32 H59 1.087234

Solvation input

CPCM Dielectric -0.05611709Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12414921 Eh
Nuclear Repulsion 3405.44277395 Eh
Electronic Energy -4864.56692316 Eh
One Electron Energy -8762.10299532 Eh
Two Electron Energy 3897.53607217 Eh
Potential Energy -2911.96319217 Eh
Kinetic Energy 1452.83904296 Eh
Virial Ratio 2.00432609
Dispersion correction -0.037829572 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.30518 -23.55506 -0.24988
y -17.04985 16.62591 -0.42394
z 3.85060 -1.96206 1.88854
μ [Debye] 4.96057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12414921 Eh
Final Single Point Energy -1459.16197878
CPCM Dielectric -0.05611709 Eh
Nuclear Repulsion 3405.44277395 Eh
Dispersion correction -0.037829572 Eh

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