GENERAL INFO

Title: coumoxystrobin_CONF317_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422761
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 1.355882
O1 C13 1.355067
O2 C18 1.344830
O2 C21 1.416677
O3 C14 1.212344
O4 C29 1.329277
O4 C31 1.426720
O5 C30 1.323585
O5 C32 1.426746
O6 C29 1.216531
C7 C8 1.501587
C7 H34 1.089915
C7 H33 1.091443
C7 C9 1.530727
C8 C14 1.451554
C8 C10 1.359567
C9 H36 1.094937
C9 H35 1.093474
C9 C12 1.524729
C10 C11 1.445601
C10 C15 1.493565
C11 C16 1.397874
C11 C13 1.393884
C12 H38 1.094345
C12 H37 1.093105
C12 C20 1.522293
C13 C17 1.381295
C15 H40 1.091121
C15 H39 1.091595
C15 H41 1.085667
C16 H42 1.081271
C16 C19 1.379166
C17 H43 1.082956
C17 C18 1.389452
C18 C19 1.398616
C19 H44 1.080306
C20 H45 1.090704
C20 H46 1.092033
C20 H47 1.090778
C21 H49 1.094614
C21 H48 1.090989
C21 C22 1.509760
C22 C23 1.401713
C22 C24 1.392966
C23 C25 1.395978
C23 C26 1.481928
C24 H50 1.083917
C24 C27 1.385229
C25 H51 1.082893
C25 C28 1.385374
C26 C29 1.462020
C26 C30 1.346799
C27 C28 1.386994
C27 H52 1.082004
C28 H53 1.082034
C30 H54 1.087252
C31 H56 1.090032
C31 H57 1.086479
C31 H55 1.090239
C32 H58 1.086692
C32 H59 1.091124
C32 H60 1.091114

Solvation input

CPCM Dielectric -0.05620017Eh

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 -1459.12447354 Eh
Nuclear Repulsion 3324.38571290 Eh
Electronic Energy -4783.51018644 Eh
One Electron Energy -8599.92081770 Eh
Two Electron Energy 3816.41063126 Eh
Potential Energy -2911.95615938 Eh
Kinetic Energy 1452.83168584 Eh
Virial Ratio 2.00433139
Dispersion correction -0.036127513 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.19046 -32.68646 -0.49600
y 5.38510 -2.22826 3.15684
z -12.48662 9.71705 -2.76957
μ [Debye] 10.74859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12447354 Eh
Final Single Point Energy -1459.16060105
CPCM Dielectric -0.05620017 Eh
Nuclear Repulsion 3324.3857129 Eh
Dispersion correction -0.036127513 Eh

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