Flufenoxuron_CONF20_water

Title:	Flufenoxuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343618
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF20_water
Cl	5.254159	-3.189017	-0.640523
F	-0.537338	0.576381	-1.678500
F	7.526051	2.447189	0.768055
F	8.599472	0.800337	-0.103017
F	7.419182	2.091002	-1.349100
F	-7.118898	-0.830862	1.951027
F	-6.257161	1.758539	-1.838336
O	2.954964	-1.854029	0.413202
O	-2.204808	1.771210	0.369438
O	-4.999553	-1.245571	0.038120
N	-2.409905	-0.470913	0.071944
N	-4.282985	0.914050	0.178449
C	1.655468	-1.425669	0.337177
C	3.993551	-0.996149	0.286728
C	-1.039157	-0.759909	0.182001
C	6.255816	0.603343	0.043798
C	1.229876	-0.550051	-0.652047
C	0.760269	-1.974266	1.240202
C	-0.111992	-0.237724	-0.709935
C	-0.579573	-1.636887	1.154000
C	5.188587	-1.525480	-0.196134
C	3.944899	0.340772	0.657923
C	6.317054	-0.736120	-0.314647
C	5.068828	1.137221	0.529374
C	7.450172	1.481360	-0.153686
C	-6.638379	0.448136	0.059070
C	-2.889961	0.777816	0.215912
C	-5.235450	-0.052973	0.083100
C	-7.558003	-0.014829	0.991267
C	-7.116059	1.309545	-0.918106
C	-8.884758	0.355345	0.974518
C	-8.437789	1.695998	-0.986188
C	-9.315744	1.212005	-0.028188
H	1.911578	-0.133616	-1.383263
H	1.104850	-2.659055	2.002928
H	-1.285953	-2.059892	1.856071
H	3.033049	0.767185	1.054334
H	7.229675	-1.176752	-0.692296
H	5.001337	2.176300	0.821172
H	-3.065665	-1.244006	0.088322
H	-4.594233	1.872007	0.283835
H	-9.564931	-0.017391	1.728184
H	-8.772469	2.356698	-1.774016
H	-10.355225	1.506539	-0.063805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.723118
F2	C19	1.334842
F3	C25	1.337232
F4	C25	1.336881
F5	C25	1.342251
F6	C29	1.334115
F7	C30	1.336460
O8	C14	1.353003
O8	C13	1.370388
O9	C27	1.216485
O10	C28	1.216536
N11	H40	1.013885
N11	C15	1.405198
N11	C27	1.345550
N12	C27	1.400171
N12	H41	1.012750
N12	C28	1.360667
C13	C18	1.384844
C13	C17	1.387948
C14	C21	1.393362
C14	C22	1.388348
C15	C20	1.387476
C15	C19	1.388475
C16	C24	1.389155
C16	C25	1.495460
C16	C23	1.387946
C17	C19	1.378952
C17	H34	1.082965
C18	H35	1.081399
C18	C20	1.384353
C20	H36	1.082040
C21	C23	1.382235
C22	C24	1.383500
C22	H37	1.081869
C23	H38	1.081505
C24	H39	1.081382
C26	C30	1.387471
C26	C28	1.489932
C26	C29	1.388897
C29	C31	1.377530
C30	C32	1.378750
C31	H42	1.081471
C31	C33	1.387456
C32	C33	1.386657
C32	H43	1.081299
C33	H44	1.080990

Solvation input


CPCM Dielectric	-0.04542378Eh
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	-2201.56794947	Eh
Nuclear Repulsion	3278.51257403	Eh
Electronic Energy	-5480.08052351	Eh
One Electron Energy	-9548.63123953	Eh
Two Electron Energy	4068.55071602	Eh
Potential Energy	-4396.05824761	Eh
Kinetic Energy	2194.49029813	Eh
Virial Ratio	2.00322519
Dispersion correction	-0.020756907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.21209	30.81846	-3.39363
y	-0.75111	1.02621	0.27510
z	6.71698	-5.93583	0.78115
μ [Debye]			8.87905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56794947	Eh
Final Single Point Energy	-2201.58870638
CPCM Dielectric	-0.04542378	Eh
Nuclear Repulsion	3278.51257403	Eh
Dispersion correction	-0.020756907	Eh

Report data

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