GENERAL INFO

Title: Flucycloxuron_E_CONF331_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343862
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 1.731222
F2 C30 1.336183
F3 C31 1.334097
O4 C20 1.420350
O4 N7 1.387080
O5 C27 1.217347
O6 C29 1.217639
N7 C13 1.275499
N8 H50 1.015724
N8 C24 1.399943
N8 C27 1.344358
N9 C27 1.404896
N9 H51 1.012669
N9 C29 1.359730
C10 C11 1.495494
C10 C12 1.512625
C10 H35 1.083540
C10 C13 1.480064
C11 C12 1.490091
C11 H37 1.081953
C11 H36 1.081058
C12 H38 1.081951
C12 H39 1.083227
C13 C14 1.480272
C14 C16 1.392649
C14 C15 1.393181
C15 C17 1.385658
C15 H40 1.082403
C16 C18 1.385493
C16 H41 1.081358
C17 C19 1.385742
C17 H42 1.081368
C18 C19 1.385885
C18 H43 1.081421
C20 C21 1.502171
C20 H45 1.091410
C20 H44 1.094973
C21 C23 1.390365
C21 C22 1.389184
C22 C25 1.384011
C22 H46 1.083338
C23 C26 1.385798
C23 H47 1.083755
C24 C25 1.395650
C24 C26 1.395523
C25 H48 1.084025
C26 H49 1.077047
C28 C30 1.388316
C28 C31 1.389788
C28 C29 1.490413
C30 C32 1.378619
C31 C33 1.377739
C32 H52 1.081307
C32 C34 1.386250
C33 H53 1.081413
C33 C34 1.387300
C34 H54 1.080969

Solvation input

CPCM Dielectric -0.04722752Eh

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 -2014.64776094 Eh
Nuclear Repulsion 3487.77840236 Eh
Electronic Energy -5502.42616330 Eh
One Electron Energy -9695.59902971 Eh
Two Electron Energy 4193.17286641 Eh
Potential Energy -4022.29372159 Eh
Kinetic Energy 2007.64596065 Eh
Virial Ratio 2.00348757
Dispersion correction -0.029465200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.73915 25.66146 2.92231
y -16.18530 14.82316 -1.36214
z -7.43834 8.11993 0.68159
μ [Debye] 8.37633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.64776094 Eh
Final Single Point Energy -2014.67722614
CPCM Dielectric -0.04722752 Eh
Nuclear Repulsion 3487.77840236 Eh
Dispersion correction -0.029465200 Eh

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