GENERAL INFO

Title: Flucycloxuron_E_CONF247_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343917
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 1.732364
F2 C30 1.334667
F3 C31 1.336060
O4 C20 1.415376
O4 N7 1.377693
O5 C27 1.217317
O6 C29 1.217548
N7 C13 1.275188
N8 C24 1.400031
N8 C27 1.343765
N8 H50 1.015939
N9 C29 1.358684
N9 C27 1.405433
N9 H51 1.012791
C10 H35 1.083165
C10 C11 1.506757
C10 C12 1.506141
C10 C13 1.474148
C11 H37 1.081883
C11 C12 1.487324
C11 H36 1.082456
C12 H39 1.082607
C12 H38 1.081813
C13 C14 1.483486
C14 C15 1.391129
C14 C16 1.390109
C15 C17 1.386092
C15 H40 1.082681
C16 H41 1.082452
C16 C18 1.386962
C17 H42 1.081421
C17 C19 1.386063
C18 H43 1.081312
C18 C19 1.385461
C20 C21 1.502682
C20 H45 1.094281
C20 H44 1.092126
C21 C23 1.386597
C21 C22 1.393556
C22 H46 1.083278
C22 C25 1.380169
C23 C26 1.390108
C23 H47 1.083527
C24 C25 1.398272
C24 C26 1.392333
C25 H48 1.083757
C26 H49 1.077090
C28 C29 1.490801
C28 C30 1.388990
C28 C31 1.387490
C30 C32 1.377712
C31 C33 1.379033
C32 H52 1.081274
C32 C34 1.387439
C33 C34 1.386418
C33 H53 1.081319
C34 H54 1.080969

Solvation input

CPCM Dielectric -0.04991188Eh

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 -2014.65259164 Eh
Nuclear Repulsion 3331.65147033 Eh
Electronic Energy -5346.30406197 Eh
One Electron Energy -9383.15667565 Eh
Two Electron Energy 4036.85261368 Eh
Potential Energy -4022.29838081 Eh
Kinetic Energy 2007.64578917 Eh
Virial Ratio 2.00349006
Dispersion correction -0.026213727 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.96617 29.22774 2.26157
y -3.90030 2.70263 -1.19767
z 11.63987 -11.13854 0.50133
μ [Debye] 6.62842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2014.65259164 Eh
Final Single Point Energy -2014.67880536
CPCM Dielectric -0.04991188 Eh
Nuclear Repulsion 3331.65147033 Eh
Dispersion correction -0.026213727 Eh

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