Flufenoxuron_CONF22_water

Title:	Flufenoxuron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343616
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_CONF22_water
Cl	3.519315	2.261437	0.761671
F	-0.162887	-1.308081	0.729907
F	7.474551	-0.945762	2.284065
F	8.191383	-1.946246	0.520207
F	8.640783	0.131472	0.837341
F	-6.763772	-0.845287	-1.810570
F	-6.250320	1.026826	2.441070
O	3.136696	0.922310	-1.858038
O	-2.466620	-1.966716	-0.896962
O	-4.533404	1.447420	0.140955
N	-2.183778	0.236447	-0.421444
N	-4.263881	-0.790211	-0.197795
C	1.847755	0.687810	-1.469444
C	4.182668	0.449784	-1.123698
C	-0.835674	0.332818	-0.808745
C	6.433300	-0.403036	0.247550
C	1.500976	-0.272341	-0.531399
C	0.876203	1.462109	-2.088739
C	0.164961	-0.418021	-0.210078
C	-0.451787	1.269851	-1.761469
C	4.505039	1.008935	0.110964
C	4.982402	-0.545157	-1.656162
C	5.627232	0.586148	0.798415
C	6.113876	-0.967232	-0.978371
C	7.682784	-0.797633	0.971120
C	-6.448268	0.085048	0.311758
C	-2.905736	-0.891173	-0.537309
C	-4.996368	0.324403	0.072138
C	-7.291495	-0.466143	-0.643063
C	-7.036438	0.500105	1.500273
C	-8.647630	-0.613029	-0.443242
C	-8.384695	0.366507	1.749595
C	-9.184614	-0.192081	0.763371
H	2.237425	-0.893222	-0.035977
H	1.157823	2.206504	-2.821109
H	-1.212662	1.872168	-2.240389
H	4.726818	-0.975584	-2.615054
H	5.866419	1.039917	1.751416
H	6.730604	-1.736198	-1.421195
H	-2.676713	1.096644	-0.211152
H	-4.747946	-1.679529	-0.215042
H	-9.269128	-1.040772	-1.217928
H	-8.799532	0.693485	2.693032
H	-10.245757	-0.299764	0.938485

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	1.721579
F2	C19	1.335389
F3	C25	1.337583
F4	C25	1.334656
F5	C25	1.341229
F6	C29	1.336157
F7	C30	1.334360
O8	C13	1.366515
O8	C14	1.362569
O9	C27	1.216127
O10	C28	1.216651
N11	H40	1.013482
N11	C15	1.405942
N11	C27	1.343940
N12	H41	1.012671
N12	C27	1.403574
N12	C28	1.360796
C13	C17	1.386389
C13	C18	1.388157
C14	C21	1.393185
C14	C22	1.383112
C15	C20	1.390354
C15	C19	1.386878
C16	C25	1.496820
C16	C24	1.386806
C16	C23	1.389850
C17	H34	1.083187
C17	C19	1.381813
C18	H35	1.081573
C18	C20	1.381168
C20	H36	1.082165
C21	C23	1.382264
C22	C24	1.384840
C22	H37	1.081695
C23	H38	1.082279
C24	H39	1.080627
C26	C29	1.387994
C26	C30	1.389527
C26	C28	1.490880
C29	C31	1.378625
C30	C32	1.377609
C31	C33	1.386169
C31	H42	1.081371
C32	H43	1.081239
C32	C33	1.387274
C33	H44	1.080872

Solvation input


CPCM Dielectric	-0.04603326Eh
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	-2201.56713670	Eh
Nuclear Repulsion	3314.74958894	Eh
Electronic Energy	-5516.31672564	Eh
One Electron Energy	-9621.45357049	Eh
Two Electron Energy	4105.13684485	Eh
Potential Energy	-4396.05451163	Eh
Kinetic Energy	2194.48737493	Eh
Virial Ratio	2.00322616
Dispersion correction	-0.021392180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50251	28.04683	-2.45567
y	0.66880	-0.54656	0.12224
z	-10.74124	10.25742	-0.48382
μ [Debye]			6.36940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.5671367	Eh
Final Single Point Energy	-2201.58852888
CPCM Dielectric	-0.04603326	Eh
Nuclear Repulsion	3314.74958894	Eh
Dispersion correction	-0.021392180	Eh

Report data

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