Flucycloxuron_E_CONF387_water

Title:	Flucycloxuron_E_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343829
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_CONF387_water
Cl	-3.114975	-5.335399	-1.179088
F	6.468096	3.123093	-0.308214
F	6.217153	-1.337085	1.039799
O	-4.207568	0.763472	0.071703
O	2.706228	3.012497	2.383746
O	4.143513	0.239904	-0.327333
N	-5.528852	0.925461	-0.262661
N	2.037059	1.532143	0.774846
N	4.284327	1.833221	1.295418
C	-7.487716	-0.079410	-1.062131
C	-7.994220	-0.863296	-2.244902
C	-8.416590	-1.249219	-0.872046
C	-6.068111	-0.155278	-0.671976
C	-5.333525	-1.438092	-0.790537
C	-4.577457	-1.706407	-1.927086
C	-5.385139	-2.379949	0.230822
C	-3.890466	-2.903783	-2.052060
C	-4.702578	-3.582031	0.118677
C	-3.962937	-3.832639	-1.025722
C	-3.640753	2.014004	0.416262
C	-2.156414	1.847055	0.554148
C	-1.447890	2.674306	1.415766
C	-1.436041	0.926337	-0.202632
C	0.645915	1.690061	0.765618
C	-0.065845	2.615195	1.526449
C	-0.060176	0.845660	-0.093018
C	2.942123	2.175317	1.531932
C	6.296674	0.898151	0.379139
C	4.807354	0.954370	0.401013
C	7.082084	1.977398	0.002025
C	6.955075	-0.288797	0.667960
C	8.456079	1.901976	-0.084664
C	8.326088	-0.411542	0.606541
C	9.068778	0.696894	0.224800
H	-7.921570	0.902816	-0.919499
H	-7.297993	-1.510490	-2.763277
H	-8.706408	-0.365209	-2.889198
H	-9.424694	-1.017433	-0.554994
H	-8.017023	-2.163738	-0.453220
H	-4.526077	-0.981234	-2.729272
H	-5.963766	-2.182210	1.123974
H	-3.308805	-3.106146	-2.940888
H	-4.751083	-4.309807	0.917118
H	-3.861254	2.752271	-0.362735
H	-4.067883	2.391336	1.351534
H	-1.981106	3.395559	2.023776
H	-1.937365	0.257017	-0.889682
H	0.428679	3.288334	2.206569
H	0.476141	0.118300	-0.690717
H	2.406096	0.842262	0.127065
H	4.932733	2.345191	1.880922
H	9.032106	2.763808	-0.392653
H	8.802512	-1.350768	0.852431
H	10.145289	0.618626	0.165403

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	1.732296
F2	C30	1.336356
F3	C31	1.334804
O4	C20	1.415567
O4	N7	1.372527
O5	C27	1.217417
O6	C29	1.217224
N7	C13	1.275279
N8	C24	1.400109
N8	C27	1.343872
N8	H50	1.015748
N9	H51	1.012600
N9	C27	1.405162
N9	C29	1.358638
C10	C13	1.474196
C10	H35	1.083209
C10	C11	1.506642
C10	C12	1.505786
C11	H37	1.081859
C11	C12	1.487302
C11	H36	1.082730
C12	H38	1.081906
C12	H39	1.082319
C13	C14	1.482999
C14	C16	1.390300
C14	C15	1.391178
C15	C17	1.386104
C15	H40	1.082598
C16	H41	1.082419
C16	C18	1.386891
C17	H42	1.081340
C17	C19	1.386144
C18	H43	1.081443
C18	C19	1.385468
C20	H44	1.095671
C20	C21	1.500049
C20	H45	1.095241
C21	C22	1.388789
C21	C23	1.392614
C22	C25	1.387730
C22	H46	1.083606
C23	H47	1.082290
C23	C26	1.382580
C24	C25	1.393319
C24	C26	1.396006
C25	H48	1.077141
C26	H49	1.083482
C28	C31	1.387716
C28	C29	1.490541
C28	C30	1.387032
C30	C32	1.378791
C31	C33	1.377866
C32	H52	1.081397
C32	C34	1.386864
C33	C34	1.387784
C33	H53	1.081475
C34	H54	1.080986

Solvation input


CPCM Dielectric	-0.04900620Eh
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	-2014.65169127	Eh
Nuclear Repulsion	3285.84117416	Eh
Electronic Energy	-5300.49286542	Eh
One Electron Energy	-9291.66471543	Eh
Two Electron Energy	3991.17185001	Eh
Potential Energy	-4022.29742220	Eh
Kinetic Energy	2007.64573093	Eh
Virial Ratio	2.00348964
Dispersion correction	-0.025153394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.98375	42.43908	1.45534
y	8.11890	-8.22849	-0.10958
z	-3.69352	3.04632	-0.64720
μ [Debye]			4.05804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65169127	Eh
Final Single Point Energy	-2014.67684466
CPCM Dielectric	-0.0490062	Eh
Nuclear Repulsion	3285.84117416	Eh
Dispersion correction	-0.025153394	Eh

Report data

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