GENERAL INFO

Title: Flucycloxuron_E_CONF328_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343865
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 1.731484
F2 C30 1.335551
F3 C31 1.336685
O4 C20 1.423223
O4 N7 1.388192
O5 C27 1.217804
O6 C29 1.216457
N7 C13 1.275639
N8 H50 1.014232
N8 C27 1.345372
N8 C24 1.406019
N9 H51 1.013012
N9 C27 1.401459
N9 C29 1.359437
C10 C11 1.510616
C10 C12 1.494988
C10 C13 1.480355
C10 H35 1.084366
C11 H36 1.083329
C11 H37 1.082016
C11 C12 1.491966
C12 H39 1.081206
C12 H38 1.081950
C13 C14 1.480815
C14 C15 1.392355
C14 C16 1.392897
C15 C17 1.385437
C15 H40 1.081227
C16 C18 1.385673
C16 H41 1.082067
C17 H42 1.081241
C17 C19 1.385901
C18 H43 1.080915
C18 C19 1.384998
C20 H44 1.090878
C20 C21 1.500712
C20 H45 1.094633
C21 C22 1.388884
C21 C23 1.391955
C22 H46 1.083243
C22 C25 1.385964
C23 H47 1.083714
C23 C26 1.384057
C24 C26 1.392608
C24 C25 1.390184
C25 H48 1.083138
C26 H49 1.080300
C28 C30 1.387236
C28 C29 1.490545
C28 C31 1.386362
C30 C32 1.377674
C31 C33 1.378571
C32 C34 1.387786
C32 H52 1.081250
C33 H53 1.081325
C33 C34 1.386971
C34 H54 1.080963

Solvation input

CPCM Dielectric -0.04806726Eh

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 -2014.64651598 Eh
Nuclear Repulsion 3559.33120167 Eh
Electronic Energy -5573.97771765 Eh
One Electron Energy -9839.09239896 Eh
Two Electron Energy 4265.11468131 Eh
Potential Energy -4022.32003427 Eh
Kinetic Energy 2007.67351829 Eh
Virial Ratio 2.00347317
Dispersion correction -0.031555393 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.72840 27.59735 2.86895
y -3.65367 2.63370 -1.01997
z 15.62363 -14.71553 0.90811
μ [Debye] 8.07631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.64651598 Eh
Final Single Point Energy -2014.67807137
CPCM Dielectric -0.04806726 Eh
Nuclear Repulsion 3559.33120167 Eh
Dispersion correction -0.031555393 Eh

Report data Creative Commons License
This HTML file Creative Commons License