GENERAL INFO

Title: coumoxystrobin_CONF98_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422681
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 1.353303
O1 C14 1.355954
O2 C21 1.414082
O2 C18 1.343705
O3 C14 1.212862
O4 C29 1.329853
O4 C31 1.426069
O5 C30 1.323079
O5 C32 1.425944
O6 C29 1.216288
C7 H34 1.089646
C7 C8 1.502328
C7 H33 1.091266
C7 C9 1.533064
C8 C14 1.452291
C8 C10 1.360893
C9 H35 1.093905
C9 H36 1.093965
C9 C12 1.522745
C10 C15 1.493097
C10 C11 1.446057
C11 C16 1.403552
C11 C13 1.388812
C12 H37 1.094017
C12 H38 1.094330
C12 C20 1.521137
C13 C17 1.387804
C15 H41 1.084482
C15 H39 1.091220
C15 H40 1.091783
C16 H42 1.081066
C16 C19 1.372777
C17 H43 1.081400
C17 C18 1.384943
C18 C19 1.402130
C19 H44 1.082086
C20 H46 1.091651
C20 H47 1.091593
C20 H45 1.090726
C21 H48 1.091308
C21 C22 1.512039
C21 H49 1.094978
C22 C24 1.393771
C22 C23 1.400770
C23 C26 1.481194
C23 C25 1.397123
C24 H50 1.083969
C24 C27 1.384347
C25 H51 1.082847
C25 C28 1.384225
C26 C29 1.461550
C26 C30 1.347006
C27 C28 1.387228
C27 H52 1.082017
C28 H53 1.081989
C30 H54 1.087012
C31 H56 1.086239
C31 H57 1.089836
C31 H55 1.090045
C32 H60 1.091014
C32 H59 1.090798
C32 H58 1.087032

Solvation input

CPCM Dielectric -0.05564158Eh

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 -1459.12437534 Eh
Nuclear Repulsion 3412.49133484 Eh
Electronic Energy -4871.61571018 Eh
One Electron Energy -8775.98885432 Eh
Two Electron Energy 3904.37314414 Eh
Potential Energy -2911.96579543 Eh
Kinetic Energy 1452.84142009 Eh
Virial Ratio 2.00432460
Dispersion correction -0.038524954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.67347 -23.84816 -0.17470
y -17.45083 17.04786 -0.40298
z 5.64554 -3.78566 1.85989
μ [Debye] 4.85749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12437534 Eh
Final Single Point Energy -1459.16290029
CPCM Dielectric -0.05564158 Eh
Nuclear Repulsion 3412.49133484 Eh
Dispersion correction -0.038524954 Eh

Report data Creative Commons License
This HTML file Creative Commons License