GENERAL INFO

Title: Flucycloxuron_E_CONF228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343923
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 1.732374
F2 C30 1.336610
F3 C31 1.333753
O4 N7 1.377935
O4 C20 1.415073
O5 C27 1.217495
O6 C29 1.217630
N7 C13 1.275039
N8 C24 1.399874
N8 H50 1.015495
N8 C27 1.344046
N9 H51 1.012368
N9 C27 1.403780
N9 C29 1.359663
C10 C13 1.474046
C10 H35 1.083158
C10 C11 1.506608
C10 C12 1.505915
C11 H37 1.081809
C11 C12 1.487185
C11 H36 1.082599
C12 H38 1.081818
C12 H39 1.082494
C13 C14 1.483687
C14 C16 1.390079
C14 C15 1.391198
C15 H40 1.082747
C15 C17 1.386116
C16 H41 1.082360
C16 C18 1.386950
C17 H42 1.081392
C17 C19 1.385994
C18 H43 1.081443
C18 C19 1.385602
C20 H44 1.092106
C20 C21 1.503035
C20 H45 1.094342
C21 C22 1.389637
C21 C23 1.390295
C22 H46 1.083382
C22 C25 1.383944
C23 C26 1.386194
C23 H47 1.083335
C24 C26 1.395152
C24 C25 1.395238
C25 H48 1.083750
C26 H49 1.076876
C28 C29 1.489386
C28 C30 1.388790
C28 C31 1.389828
C30 C32 1.378570
C31 C33 1.377812
C32 H52 1.081250
C32 C34 1.386702
C33 H53 1.081394
C33 C34 1.387256
C34 H54 1.081012

Solvation input

CPCM Dielectric -0.04942223Eh

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 -2014.65235401 Eh
Nuclear Repulsion 3333.53332106 Eh
Electronic Energy -5348.18567507 Eh
One Electron Energy -9387.19142369 Eh
Two Electron Energy 4039.00574862 Eh
Potential Energy -4022.30471122 Eh
Kinetic Energy 2007.65235721 Eh
Virial Ratio 2.00348666
Dispersion correction -0.026329545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.94102 28.34002 2.39900
y -6.96646 6.05377 -0.91269
z 10.84873 -9.85337 0.99536
μ [Debye] 6.99754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.65235401 Eh
Final Single Point Energy -2014.67868355
CPCM Dielectric -0.04942223 Eh
Nuclear Repulsion 3333.53332106 Eh
Dispersion correction -0.026329545 Eh

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