Flufenoxuron_CONF7_water

Title:	Flufenoxuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343604
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_CONF7_water
Cl	5.388841	-2.456109	-1.958202
F	-0.758762	0.887393	-1.521440
F	7.695384	1.413960	1.993175
F	8.452048	1.261054	-0.015447
F	7.103000	2.850447	0.513324
F	-6.680489	1.090463	-2.151038
F	-6.352493	0.507845	2.466260
O	3.010728	-1.791797	-0.523558
O	-3.282181	-2.520227	0.692993
O	-4.253076	1.332546	-0.425955
N	-2.362657	-0.519608	0.085774
N	-4.657978	-0.767797	0.359221
C	1.698618	-1.436254	-0.318166
C	4.005569	-0.927071	-0.225942
C	-1.017590	-0.884440	-0.007984
C	6.194040	0.689736	0.344390
C	1.139112	-0.380316	-1.021816
C	0.934353	-2.196324	0.545239
C	-0.201191	-0.129740	-0.848508
C	-0.416356	-1.919933	0.700216
C	5.235273	-1.154362	-0.838679
C	3.877622	0.127150	0.670183
C	6.328846	-0.358090	-0.553780
C	4.966937	0.930398	0.951786
C	7.362422	1.549679	0.700980
C	-6.475573	0.784600	0.153047
C	-3.381543	-1.346423	0.392644
C	-5.022540	0.491192	-0.001207
C	-7.251893	1.124638	-0.945211
C	-7.091076	0.812952	1.395204
C	-8.582059	1.467185	-0.833636
C	-8.415178	1.159580	1.559723
C	-9.153161	1.483925	0.431031
H	1.721861	0.225955	-1.704290
H	1.383541	-3.008779	1.100134
H	-0.988338	-2.515000	1.393261
H	2.932773	0.319342	1.161017
H	7.269979	-0.565001	-1.043808
H	4.845281	1.740462	1.659093
H	-2.620010	0.410966	-0.230417
H	-5.393923	-1.406211	0.637388
H	-9.158613	1.715222	-1.714211
H	-8.857052	1.179888	2.546378
H	-10.193720	1.756345	0.538530

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	1.723792
F2	C19	1.341001
F3	C25	1.341287
F4	C25	1.335611
F5	C25	1.339594
F6	C29	1.334799
F7	C30	1.336322
O8	C13	1.374856
O8	C14	1.351309
O9	C27	1.215688
O10	C28	1.216701
N11	H40	1.015960
N11	C15	1.396817
N11	C27	1.347561
N12	C27	1.401860
N12	H41	1.013195
N12	C28	1.359363
C13	C18	1.381041
C13	C17	1.386786
C14	C21	1.392580
C14	C22	1.389530
C15	C20	1.391142
C15	C19	1.393758
C16	C25	1.493913
C16	C24	1.390191
C16	C23	1.386658
C17	C19	1.374495
C17	H34	1.083020
C18	C20	1.387381
C18	H35	1.081555
C20	H36	1.077766
C21	C23	1.382432
C22	C24	1.382431
C22	H37	1.081941
C23	H38	1.081051
C24	H39	1.082260
C26	C30	1.386579
C26	C28	1.490365
C26	C29	1.387252
C29	C31	1.378089
C30	C32	1.378573
C31	H42	1.081365
C31	C33	1.387739
C32	H43	1.081274
C32	C33	1.386998
C33	H44	1.080986

Solvation input


CPCM Dielectric	-0.04106191Eh
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	-2201.56855161	Eh
Nuclear Repulsion	3273.16739371	Eh
Electronic Energy	-5474.73594532	Eh
One Electron Energy	-9537.44073250	Eh
Two Electron Energy	4062.70478718	Eh
Potential Energy	-4396.06043044	Eh
Kinetic Energy	2194.49187883	Eh
Virial Ratio	2.00322474
Dispersion correction	-0.020723357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.96422	30.49539	-3.46883
y	-4.30015	4.91551	0.61536
z	5.59276	-4.63047	0.96228
μ [Debye]			9.28277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56855161	Eh
Final Single Point Energy	-2201.58927497
CPCM Dielectric	-0.04106191	Eh
Nuclear Repulsion	3273.16739371	Eh
Dispersion correction	-0.020723357	Eh

Report data

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