GENERAL INFO

Title: Flucycloxuron_E_CONF147_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343936
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 1.731699
F2 C30 1.335921
F3 C31 1.334987
O4 N7 1.375122
O4 C20 1.413573
O5 C27 1.217341
O6 C29 1.217628
N7 C13 1.274564
N8 H50 1.015718
N8 C24 1.400657
N8 C27 1.344229
N9 H51 1.012979
N9 C27 1.405145
N9 C29 1.359549
C10 C11 1.511217
C10 C12 1.495389
C10 H35 1.083816
C10 C13 1.480730
C11 H36 1.082594
C11 H37 1.082001
C11 C12 1.490868
C12 H39 1.081055
C12 H38 1.082057
C13 C14 1.480892
C14 C16 1.393327
C14 C15 1.392800
C15 H40 1.082368
C15 C17 1.386142
C16 H41 1.081582
C16 C18 1.385403
C17 H42 1.081279
C17 C19 1.385345
C18 H43 1.081311
C18 C19 1.386312
C20 H44 1.092252
C20 C21 1.503879
C20 H45 1.094483
C21 C23 1.389942
C21 C22 1.390141
C22 H46 1.083489
C22 C25 1.383076
C23 C26 1.387440
C23 H47 1.083179
C24 C26 1.394219
C24 C25 1.395420
C25 H48 1.083707
C26 H49 1.077250
C28 C30 1.387966
C28 C31 1.389557
C28 C29 1.489929
C30 C32 1.378703
C31 C33 1.377849
C32 C34 1.386253
C32 H52 1.081382
C33 H53 1.081348
C33 C34 1.387609
C34 H54 1.081028

Solvation input

CPCM Dielectric -0.04757310Eh

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 -2014.65091074 Eh
Nuclear Repulsion 3332.94614203 Eh
Electronic Energy -5347.59705278 Eh
One Electron Energy -9386.13799946 Eh
Two Electron Energy 4038.54094668 Eh
Potential Energy -4022.29051581 Eh
Kinetic Energy 2007.63960507 Eh
Virial Ratio 2.00349231
Dispersion correction -0.025877664 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.83864 24.33406 2.49542
y -6.57678 5.74526 -0.83152
z 12.92704 -11.89475 1.03229
μ [Debye] 7.18218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.65091074 Eh
Final Single Point Energy -2014.67678841
CPCM Dielectric -0.0475731 Eh
Nuclear Repulsion 3332.94614203 Eh
Dispersion correction -0.025877664 Eh

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