Flucycloxuron_E_CONF371_water

Title:	Flucycloxuron_E_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343836
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF371_water
Cl	-0.595206	-0.370783	-3.882162
F	5.756841	1.877254	0.744878
F	4.136487	-2.472416	1.144875
O	-5.259331	1.236957	0.101455
O	1.430565	1.662683	-1.364389
O	2.910874	0.068868	2.151722
N	-5.480269	0.047723	0.782530
N	0.897388	1.341211	0.835921
N	2.998556	0.793303	-0.007949
C	-5.184792	-2.259174	0.874834
C	-5.438800	-3.423948	-0.051909
C	-4.264093	-3.447019	0.858507
C	-4.838899	-0.945828	0.297681
C	-3.818676	-0.846148	-0.774076
C	-4.148833	-0.503343	-2.081251
C	-2.482278	-1.055727	-0.445775
C	-3.161908	-0.366383	-3.045309
C	-1.484339	-0.911116	-1.396537
C	-1.836509	-0.564783	-2.689884
C	-4.724085	2.234110	0.965919
C	-3.229445	2.123295	1.001806
C	-2.559470	1.478660	2.034407
C	-2.484838	2.565620	-0.086517
C	-0.466416	1.660458	0.845056
C	-1.195148	1.251898	1.961489
C	-1.119746	2.354285	-0.173784
C	1.709120	1.300019	-0.236711
C	4.911501	-0.285763	0.946212
C	3.514678	0.211653	1.105533
C	5.995119	0.563039	0.790016
C	5.175503	-1.645337	1.006676
C	7.290944	0.100438	0.697723
C	6.450307	-2.158565	0.906657
C	7.504919	-1.269059	0.754825
H	-5.848118	-2.185819	1.728020
H	-5.255760	-3.271669	-1.108474
H	-6.292271	-4.050037	0.171278
H	-4.301704	-4.085437	1.731152
H	-3.279916	-3.349483	0.421759
H	-5.181958	-0.343066	-2.360222
H	-2.204066	-1.308339	0.568658
H	-3.427251	-0.099089	-4.058998
H	-0.448397	-1.061027	-1.123766
H	-5.032601	3.189298	0.537834
H	-5.162012	2.151140	1.964800
H	-3.106821	1.131351	2.902329
H	-2.979995	3.086322	-0.897817
H	-0.694888	0.727766	2.767548
H	-0.588818	2.724136	-1.034743
H	1.263786	0.937884	1.692564
H	3.583726	0.813543	-0.834866
H	8.113052	0.793778	0.585127
H	6.615382	-3.226539	0.945151
H	8.513319	-1.651201	0.679223

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	C19	1.732050
F2	C30	1.336404
F3	C31	1.335183
O4	N7	1.388148
O4	C20	1.424114
O5	C27	1.216871
O6	C29	1.216338
N7	C13	1.278115
N8	H50	1.015262
N8	C24	1.400701
N8	C27	1.345788
N9	C27	1.404186
N9	H51	1.013225
N9	C29	1.358139
C10	C13	1.475678
C10	C12	1.502973
C10	H35	1.083194
C10	C11	1.509990
C11	H36	1.083061
C11	H37	1.081764
C11	C12	1.486380
C12	H39	1.081141
C12	H38	1.081897
C13	C14	1.483056
C14	C15	1.391124
C14	C16	1.392000
C15	C17	1.386430
C15	H40	1.082063
C16	C18	1.385909
C16	H41	1.081799
C17	H42	1.081396
C17	C19	1.386496
C18	H43	1.081690
C18	C19	1.384455
C20	H44	1.091248
C20	C21	1.499172
C20	H45	1.093813
C21	C22	1.389491
C21	C23	1.390877
C22	H46	1.083284
C22	C25	1.384959
C23	H47	1.083752
C23	C26	1.384108
C24	C25	1.394415
C24	C26	1.395088
C25	H48	1.083838
C26	H49	1.076998
C28	C31	1.386288
C28	C29	1.491281
C28	C30	1.385312
C30	C32	1.379014
C31	C33	1.377872
C32	C34	1.387288
C32	H52	1.081323
C33	H53	1.081342
C33	C34	1.387977
C34	H54	1.081027

Solvation input


CPCM Dielectric	-0.05179315Eh
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	-2014.64654365	Eh
Nuclear Repulsion	3611.52245068	Eh
Electronic Energy	-5626.16899434	Eh
One Electron Energy	-9943.31957011	Eh
Two Electron Energy	4317.15057577	Eh
Potential Energy	-4022.31182458	Eh
Kinetic Energy	2007.66528092	Eh
Virial Ratio	2.00347730
Dispersion correction	-0.032397606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.04097	34.55120	2.51023
y	-7.35708	5.74475	-1.61233
z	8.78106	-8.06004	0.72102
μ [Debye]			7.80159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64654365	Eh
Final Single Point Energy	-2014.67894126
CPCM Dielectric	-0.05179315	Eh
Nuclear Repulsion	3611.52245068	Eh
Dispersion correction	-0.032397606	Eh

Report data

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