Flucycloxuron_Z_CONF490_water

Title:	Flucycloxuron_Z_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343656
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_Z_CONF490_water
Cl	10.800316	1.585914	-0.393192
F	-7.359546	2.402061	-0.599816
F	-7.467770	-1.866659	1.303909
O	3.102488	-0.467540	-0.306629
O	-4.097700	-2.318395	-1.694851
O	-5.124198	0.985133	0.567941
N	4.410098	-0.177618	-0.553187
N	-3.201824	-0.522026	-0.602092
N	-5.499504	-0.894439	-0.661703
C	4.501464	0.013829	1.874434
C	4.099637	-1.301173	2.480381
C	5.263136	-0.546227	3.034639
C	5.085613	0.043134	0.508321
C	6.505373	0.387389	0.298148
C	7.209337	-0.086974	-0.809897
C	7.162471	1.232229	1.191497
C	8.527778	0.274454	-1.026404
C	8.480093	1.607858	0.983535
C	9.152518	1.125308	-0.127082
C	2.422804	-0.740114	-1.525941
C	0.950382	-0.729119	-1.251870
C	0.136494	-1.766070	-1.682414
C	0.349866	0.343245	-0.594386
C	-1.831900	-0.666575	-0.848445
C	-1.240402	-1.747841	-1.496423
C	-1.015404	0.372784	-0.392095
C	-4.207570	-1.306896	-1.026993
C	-7.357189	0.261796	0.340117
C	-5.888970	0.158927	0.104542
C	-8.035637	1.431050	0.017489
C	-8.095454	-0.738578	0.958465
C	-9.376197	1.610055	0.280344
C	-9.435629	-0.601601	1.251995
C	-10.067626	0.582748	0.905933
H	3.839482	0.847367	2.090050
H	4.309328	-2.201830	1.917432
H	3.177027	-1.331089	3.044892
H	5.153409	-0.049579	3.989685
H	6.252846	-0.945362	2.851342
H	6.730369	-0.757403	-1.510371
H	6.644076	1.617986	2.058996
H	9.060564	-0.108595	-1.886132
H	8.970779	2.271318	1.682353
H	2.677755	0.024000	-2.266261
H	2.730289	-1.709478	-1.930236
H	0.577565	-2.619660	-2.182892
H	0.946896	1.173906	-0.239006
H	-1.822573	-2.580144	-1.854714
H	-1.458777	1.219164	0.119338
H	-3.471347	0.300065	-0.070330
H	-6.222465	-1.498771	-1.032282
H	-9.868012	2.532180	0.002497
H	-9.970354	-1.401695	1.745093
H	-11.118273	0.708190	1.127374

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	1.731534
F2	C30	1.334551
F3	C31	1.336370
O4	N7	1.361870
O4	C20	1.422318
O5	C27	1.217060
O6	C29	1.217469
N7	C13	1.277439
N8	H50	1.015503
N8	C27	1.344651
N8	C24	1.399384
N9	C27	1.404511
N9	H51	1.012531
N9	C29	1.359557
C10	H35	1.086046
C10	C13	1.486053
C10	C12	1.496624
C10	C11	1.502620
C11	H36	1.082619
C11	H37	1.082024
C11	C12	1.493612
C12	H38	1.082041
C12	H39	1.082789
C13	C14	1.475941
C14	C16	1.394132
C14	C15	1.395833
C15	H40	1.081457
C15	C17	1.384121
C16	C18	1.385811
C16	H41	1.081710
C17	C19	1.386735
C17	H42	1.081536
C18	H43	1.081341
C18	C19	1.385092
C20	C21	1.497752
C20	H45	1.094380
C20	H44	1.094049
C21	C22	1.386740
C21	C23	1.393868
C22	C25	1.389521
C22	H46	1.083346
C23	H47	1.082930
C23	C26	1.380491
C24	C25	1.392437
C24	C26	1.398280
C25	H48	1.077044
C26	H49	1.083745
C28	C29	1.490552
C28	C30	1.389797
C28	C31	1.388574
C30	C32	1.377765
C31	C33	1.378765
C32	C34	1.387370
C32	H52	1.081386
C33	H53	1.081308
C33	C34	1.386312
C34	H54	1.081032

Solvation input


CPCM Dielectric	-0.04750853Eh
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	-2014.65193872	Eh
Nuclear Repulsion	3179.77226427	Eh
Electronic Energy	-5194.42420299	Eh
One Electron Energy	-9079.23669037	Eh
Two Electron Energy	3884.81248738	Eh
Potential Energy	-4022.29282375	Eh
Kinetic Energy	2007.64088503	Eh
Virial Ratio	2.00349219
Dispersion correction	-0.024064691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20487	-18.23459	-3.02972
y	-6.93167	7.31178	0.38011
z	7.02177	-5.87097	1.15080
μ [Debye]			8.29421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65193872	Eh
Final Single Point Energy	-2014.67600341
CPCM Dielectric	-0.04750853	Eh
Nuclear Repulsion	3179.77226427	Eh
Dispersion correction	-0.024064691	Eh

Report data

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