Flufenoxuron_CONF35_water

Title:	Flufenoxuron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343609
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_CONF35_water
Cl	5.311836	-2.395474	1.894260
F	-1.383860	-2.843654	-0.845601
F	7.469793	2.179353	-1.707548
F	7.161097	2.890340	0.295822
F	8.504879	1.255603	-0.064713
F	-6.069289	2.895872	1.045605
F	-7.019892	-1.293401	-0.772385
O	3.035502	-1.786607	0.254265
O	-2.617312	-0.505945	-2.023789
O	-4.605048	0.388658	1.483870
N	-2.361950	-0.481093	0.232229
N	-4.392885	0.089061	-0.766763
C	1.721478	-1.400035	0.232808
C	4.027594	-0.879656	0.077380
C	-0.990367	-0.786737	0.215941
C	6.194489	0.825829	-0.272412
C	0.828157	-2.283108	-0.353549
C	1.281874	-0.226771	0.828900
C	-0.514931	-1.970789	-0.329764
C	-0.068726	0.074194	0.797522
C	5.205371	-1.075935	0.791796
C	3.942140	0.181282	-0.814504
C	6.289601	-0.233716	0.617368
C	5.018224	1.032203	-0.984006
C	7.334611	1.780783	-0.437310
C	-6.501291	0.789434	0.139673
C	-3.061806	-0.321407	-0.906153
C	-5.080733	0.400017	0.364993
C	-6.957160	2.038627	0.536822
C	-7.436246	-0.079453	-0.401741
C	-8.271764	2.426800	0.394614
C	-8.765575	0.255163	-0.548101
C	-9.171218	1.519089	-0.146877
H	1.168189	-3.207766	-0.802037
H	1.971914	0.454498	1.308306
H	-0.420555	0.994104	1.245754
H	3.039320	0.341343	-1.388822
H	7.190718	-0.413203	1.187402
H	4.925829	1.849657	-1.686146
H	-2.781280	-0.182100	1.105312
H	-4.877991	0.180947	-1.651223
H	-8.585934	3.415149	0.700415
H	-9.466154	-0.456475	-0.962802
H	-10.208240	1.803328	-0.258625

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	1.722772
F2	C19	1.335297
F3	C25	1.338147
F4	C25	1.341159
F5	C25	1.335728
F6	C29	1.334932
F7	C30	1.335813
O8	C13	1.369875
O8	C14	1.355764
O9	C27	1.216856
O10	C28	1.215850
N11	C15	1.405320
N11	H40	1.013661
N11	C27	1.345813
N12	H41	1.012937
N12	C27	1.399887
N12	C28	1.360404
C13	C17	1.386238
C13	C18	1.387489
C14	C21	1.391429
C14	C22	1.388650
C15	C19	1.387736
C15	C20	1.388834
C16	C25	1.496331
C16	C24	1.390164
C16	C23	1.386863
C17	H34	1.082477
C17	C19	1.379128
C18	C20	1.384083
C18	H35	1.081718
C20	H36	1.082095
C21	C23	1.383948
C22	H37	1.081917
C22	C24	1.382300
C23	H38	1.081280
C24	H39	1.081558
C26	C28	1.490101
C26	C29	1.387814
C26	C30	1.386447
C29	C31	1.378073
C30	C32	1.378588
C31	H42	1.081227
C31	C33	1.387865
C32	C33	1.386736
C32	H43	1.081303
C33	H44	1.081062

Solvation input


CPCM Dielectric	-0.04595212Eh
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	-2201.56796749	Eh
Nuclear Repulsion	3274.73387421	Eh
Electronic Energy	-5476.30184171	Eh
One Electron Energy	-9540.94933726	Eh
Two Electron Energy	4064.64749555	Eh
Potential Energy	-4396.05710552	Eh
Kinetic Energy	2194.48913802	Eh
Virial Ratio	2.00322573
Dispersion correction	-0.020836547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.13549	29.19516	-2.94033
y	2.92035	-1.51478	1.40557
z	-1.86906	1.84468	-0.02438
μ [Debye]			8.28399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56796749	Eh
Final Single Point Energy	-2201.58880404
CPCM Dielectric	-0.04595212	Eh
Nuclear Repulsion	3274.73387421	Eh
Dispersion correction	-0.020836547	Eh

Report data

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