GENERAL INFO

Title: Flucycloxuron_E_CONF259_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343910
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H20ClF2N3O3
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
Cl1 C19 1.731510
F2 C30 1.334023
F3 C31 1.336724
O4 N7 1.390642
O4 C20 1.425436
O5 C27 1.217047
O6 C29 1.217281
N7 C13 1.276864
N8 C24 1.400535
N8 H50 1.015475
N8 C27 1.345257
N9 C27 1.404376
N9 H51 1.012882
N9 C29 1.360550
C10 C11 1.509591
C10 C12 1.494725
C10 C13 1.482020
C10 H35 1.084415
C11 H36 1.083043
C11 H37 1.082004
C11 C12 1.491818
C12 H39 1.080979
C12 H38 1.081987
C13 C14 1.481004
C14 C16 1.393753
C14 C15 1.393635
C15 H40 1.081596
C15 C17 1.385713
C16 C18 1.385274
C16 H41 1.080836
C17 H42 1.081540
C17 C19 1.384420
C18 H43 1.081407
C18 C19 1.386780
C20 H44 1.090869
C20 C21 1.499089
C20 H45 1.094496
C21 C23 1.389760
C21 C22 1.390872
C22 H46 1.083704
C22 C25 1.385012
C23 C26 1.384198
C23 H47 1.083197
C24 C26 1.394101
C24 C25 1.394816
C25 H48 1.077525
C26 H49 1.083711
C28 C30 1.389463
C28 C31 1.388418
C28 C29 1.489970
C30 C32 1.377714
C31 C33 1.378617
C32 C34 1.387389
C32 H52 1.081424
C33 H53 1.081273
C33 C34 1.386672
C34 H54 1.081025

Solvation input

CPCM Dielectric -0.05122434Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2014.64651558 Eh
Nuclear Repulsion 3640.16839339 Eh
Electronic Energy -5654.81490897 Eh
One Electron Energy -10000.65587063 Eh
Two Electron Energy 4345.84096166 Eh
Potential Energy -4022.29586484 Eh
Kinetic Energy 2007.64934926 Eh
Virial Ratio 2.00348525
Dispersion correction -0.033484115 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.77713 32.65171 2.87458
y -5.08413 3.76346 -1.32067
z 13.82111 -12.81037 1.01074
μ [Debye] 8.44130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.64651558 Eh
Final Single Point Energy -2014.67999969
CPCM Dielectric -0.05122434 Eh
Nuclear Repulsion 3640.16839339 Eh
Dispersion correction -0.033484115 Eh

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