Flucycloxuron_E_CONF295_water

Title:	Flucycloxuron_E_CONF295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343887
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_CONF295_water
Cl	-6.407317	-2.858135	3.772155
F	6.129228	-1.770603	-0.063023
F	6.736534	2.839791	-0.400935
O	-4.215518	1.140431	-0.618711
O	2.719434	2.384154	1.894373
O	4.299072	0.242657	-1.276680
N	-4.226195	0.380749	-1.761052
N	2.136594	1.331559	-0.049031
N	4.335841	1.357071	0.711835
C	-4.783681	-1.662618	-2.761829
C	-4.496868	-3.137046	-2.645402
C	-5.886076	-2.677166	-2.912900
C	-4.699113	-0.788900	-1.576848
C	-5.130424	-1.294224	-0.250851
C	-6.468299	-1.256877	0.124495
C	-4.188648	-1.807441	0.635680
C	-6.868954	-1.736428	1.362845
C	-4.575339	-2.291741	1.875089
C	-5.915683	-2.251060	2.226157
C	-3.437512	2.316352	-0.809498
C	-1.970742	2.075083	-0.597779
C	-1.188114	1.443961	-1.563262
C	-1.353354	2.458212	0.584989
C	0.769181	1.611029	-0.154717
C	0.155932	1.211983	-1.345161
C	-0.001697	2.240386	0.819247
C	2.996456	1.736838	0.901641
C	6.389660	0.539676	-0.220804
C	4.910800	0.695617	-0.326981
C	6.954096	-0.723981	-0.128498
C	7.260755	1.616516	-0.282840
C	8.316097	-0.926722	-0.078646
C	8.630793	1.464738	-0.252284
C	9.147485	0.182124	-0.145423
H	-4.451162	-1.182395	-3.674113
H	-4.273005	-3.537258	-1.664516
H	-3.933052	-3.586785	-3.451879
H	-6.291783	-2.803254	-3.907929
H	-6.615393	-2.770304	-2.118786
H	-7.211911	-0.853708	-0.550871
H	-3.142605	-1.839076	0.358850
H	-7.912537	-1.705380	1.644284
H	-3.836672	-2.693398	2.555147
H	-3.631154	2.730891	-1.801947
H	-3.809442	3.027789	-0.071150
H	-1.623553	1.135168	-2.504534
H	-1.934941	2.951085	1.354862
H	0.744445	0.724443	-2.113489
H	0.420706	2.563409	1.755530
H	2.539434	0.809771	-0.821743
H	4.943546	1.658588	1.464335
H	8.718679	-1.926262	0.009699
H	9.278835	2.328004	-0.314712
H	10.219006	0.042823	-0.114384

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	1.732153
F2	C30	1.334208
F3	C31	1.336097
O4	N7	1.371923
O4	C20	1.422843
O5	C27	1.217077
O6	C29	1.217092
N7	C13	1.275014
N8	H50	1.015690
N8	C24	1.399675
N8	C27	1.344392
N9	C27	1.405063
N9	H51	1.013151
N9	C29	1.359131
C10	H35	1.083257
C10	C13	1.474691
C10	C11	1.506571
C10	C12	1.505790
C11	H36	1.082784
C11	H37	1.081924
C11	C12	1.487597
C12	H39	1.082218
C12	H38	1.081933
C13	C14	1.483122
C14	C15	1.390032
C14	C16	1.391500
C15	H40	1.082415
C15	C17	1.387085
C16	H41	1.082516
C16	C18	1.385717
C17	H42	1.081313
C17	C19	1.385236
C18	H43	1.081405
C18	C19	1.386155
C20	H44	1.092838
C20	H45	1.090703
C20	C21	1.501483
C21	C23	1.388127
C21	C22	1.393908
C22	H46	1.082106
C22	C25	1.381246
C23	C26	1.388993
C23	H47	1.083454
C24	C26	1.392461
C24	C25	1.397308
C25	H48	1.083684
C26	H49	1.076752
C28	C29	1.490845
C28	C30	1.387061
C28	C31	1.386448
C30	C32	1.377910
C31	C33	1.378758
C32	C34	1.387517
C32	H52	1.081183
C33	H53	1.081242
C33	C34	1.386899
C34	H54	1.080984

Solvation input


CPCM Dielectric	-0.04873958Eh
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	-2014.65123972	Eh
Nuclear Repulsion	3301.48644335	Eh
Electronic Energy	-5316.13768307	Eh
One Electron Energy	-9322.98854340	Eh
Two Electron Energy	4006.85086032	Eh
Potential Energy	-4022.31298292	Eh
Kinetic Energy	2007.66174320	Eh
Virial Ratio	2.00348141
Dispersion correction	-0.025418395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.92613	26.36815	2.44203
y	-1.88825	1.09584	-0.79242
z	-17.90697	16.95124	-0.95573
μ [Debye]			6.96325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65123972	Eh
Final Single Point Energy	-2014.67665812
CPCM Dielectric	-0.04873958	Eh
Nuclear Repulsion	3301.48644335	Eh
Dispersion correction	-0.025418395	Eh

Report data

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