GENERAL INFO

Title: Flucycloxuron_E_CONF296_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343886
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 1.732313
F2 C30 1.336523
F3 C31 1.334451
O4 C20 1.424012
O4 N7 1.371612
O5 C27 1.217089
O6 C29 1.216808
N7 C13 1.274374
N8 C24 1.399636
N8 C27 1.344706
N8 H50 1.015373
N9 C27 1.403971
N9 H51 1.012828
N9 C29 1.360061
C10 C13 1.474980
C10 C12 1.505734
C10 C11 1.506186
C10 H35 1.083286
C11 C12 1.487788
C11 H37 1.081890
C11 H36 1.082520
C12 H38 1.081832
C12 H39 1.082613
C13 C14 1.483370
C14 C15 1.390556
C14 C16 1.390921
C15 H40 1.082442
C15 C17 1.386776
C16 H41 1.082515
C16 C18 1.386282
C17 H42 1.081421
C17 C19 1.385743
C18 H43 1.081368
C18 C19 1.385978
C20 C21 1.500435
C20 H45 1.093206
C20 H44 1.090705
C21 C23 1.393119
C21 C22 1.388844
C22 H46 1.083616
C22 C25 1.388225
C23 C26 1.381797
C23 H47 1.082403
C24 C25 1.393981
C24 C26 1.397325
C25 H48 1.076870
C26 H49 1.083865
C28 C31 1.388887
C28 C29 1.491430
C28 C30 1.387942
C30 C32 1.378621
C31 C33 1.378152
C32 C34 1.386713
C32 H52 1.081292
C33 C34 1.387229
C33 H53 1.081329
C34 H54 1.081008

Solvation input

CPCM Dielectric -0.04912697Eh

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 -2014.65205330 Eh
Nuclear Repulsion 3284.34262868 Eh
Electronic Energy -5298.99468197 Eh
One Electron Energy -9288.83879966 Eh
Two Electron Energy 3989.84411769 Eh
Potential Energy -4022.29896701 Eh
Kinetic Energy 2007.64691372 Eh
Virial Ratio 2.00348923
Dispersion correction -0.025136498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.94217 26.26776 2.32559
y -7.39157 6.23881 -1.15276
z 10.57188 -9.57504 0.99684
μ [Debye] 7.06735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.6520533 Eh
Final Single Point Energy -2014.67718979
CPCM Dielectric -0.04912697 Eh
Nuclear Repulsion 3284.34262868 Eh
Dispersion correction -0.025136498 Eh

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