GENERAL INFO

Title: Flucycloxuron_E_CONF373_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343835
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 1.732201
F2 C30 1.336086
F3 C31 1.335025
O4 N7 1.388152
O4 C20 1.423535
O5 C27 1.217071
O6 C29 1.216820
N7 C13 1.278384
N8 H50 1.015450
N8 C24 1.401161
N8 C27 1.345565
N9 C27 1.404551
N9 H51 1.013199
N9 C29 1.358542
C10 C13 1.475845
C10 C12 1.502776
C10 H35 1.083228
C10 C11 1.510355
C11 H36 1.083123
C11 C12 1.486124
C11 H37 1.081770
C12 H38 1.081904
C12 H39 1.081013
C13 C14 1.482521
C14 C16 1.391900
C14 C15 1.391025
C15 C17 1.386153
C15 H40 1.081985
C16 C18 1.385798
C16 H41 1.081884
C17 C19 1.386574
C17 H42 1.081399
C18 H43 1.081548
C18 C19 1.384327
C20 H44 1.091122
C20 C21 1.499367
C20 H45 1.094033
C21 C22 1.389703
C21 C23 1.391068
C22 H46 1.083233
C22 C25 1.384551
C23 H47 1.083731
C23 C26 1.384756
C24 C25 1.394249
C24 C26 1.394765
C25 H48 1.083728
C26 H49 1.077423
C28 C31 1.387129
C28 C29 1.491410
C28 C30 1.385745
C30 C32 1.378970
C31 C33 1.377792
C32 C34 1.387001
C32 H52 1.081277
C33 H53 1.081370
C33 C34 1.387956
C34 H54 1.080998

Solvation input

CPCM Dielectric -0.05161803Eh

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 -2014.64680634 Eh
Nuclear Repulsion 3605.05371606 Eh
Electronic Energy -5619.70052241 Eh
One Electron Energy -9930.41337408 Eh
Two Electron Energy 4310.71285168 Eh
Potential Energy -4022.30759441 Eh
Kinetic Energy 2007.66078806 Eh
Virial Ratio 2.00347968
Dispersion correction -0.032353171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.37806 33.93827 2.56021
y -7.86360 6.25330 -1.61030
z 9.23584 -8.51132 0.72452
μ [Debye] 7.90523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.64680634 Eh
Final Single Point Energy -2014.67915951
CPCM Dielectric -0.05161803 Eh
Nuclear Repulsion 3605.05371606 Eh
Dispersion correction -0.032353171 Eh

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