GENERAL INFO

Title: Flucycloxuron_E_CONF268_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343903
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 1.732428
F2 C30 1.336070
F3 C31 1.335128
O4 C20 1.415204
O4 N7 1.375538
O5 C27 1.217209
O6 C29 1.216550
N7 C13 1.275035
N8 H50 1.015104
N8 C24 1.402073
N8 C27 1.344918
N9 C27 1.404500
N9 H51 1.012956
N9 C29 1.358736
C10 C12 1.506743
C10 C11 1.505447
C10 C13 1.474054
C10 H35 1.083218
C11 H36 1.082418
C11 H37 1.081896
C11 C12 1.487509
C12 H39 1.082668
C12 H38 1.081836
C13 C14 1.483574
C14 C16 1.390556
C14 C15 1.391111
C15 H40 1.082681
C15 C17 1.386251
C16 C18 1.386740
C16 H41 1.082478
C17 C19 1.386191
C17 H42 1.081346
C18 H43 1.081390
C18 C19 1.385562
C20 H45 1.094245
C20 C21 1.502385
C20 H44 1.092074
C21 C22 1.393199
C21 C23 1.387056
C22 H46 1.083528
C22 C25 1.381753
C23 C26 1.388987
C23 H47 1.083565
C24 C26 1.392088
C24 C25 1.397334
C25 H48 1.083751
C26 H49 1.077531
C28 C30 1.386649
C28 C31 1.387431
C28 C29 1.492566
C30 C32 1.378802
C31 C33 1.377930
C32 H52 1.081353
C32 C34 1.386679
C33 H53 1.081277
C33 C34 1.387524
C34 H54 1.081047

Solvation input

CPCM Dielectric -0.05054068Eh

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 -2014.65287279 Eh
Nuclear Repulsion 3287.56144529 Eh
Electronic Energy -5302.21431808 Eh
One Electron Energy -9295.11914300 Eh
Two Electron Energy 3992.90482492 Eh
Potential Energy -4022.29382608 Eh
Kinetic Energy 2007.64095329 Eh
Virial Ratio 2.00349262
Dispersion correction -0.025555976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.46220 27.60641 2.14422
y -2.18999 1.23348 -0.95651
z 11.90620 -11.13788 0.76832
μ [Debye] 6.27926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.65287279 Eh
Final Single Point Energy -2014.67842876
CPCM Dielectric -0.05054068 Eh
Nuclear Repulsion 3287.56144529 Eh
Dispersion correction -0.025555976 Eh

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