Flucycloxuron_Z_CONF327_water

Title:	Flucycloxuron_Z_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343677
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_CONF327_water
Cl	5.840317	4.378545	2.138741
F	-6.577772	-0.276753	-2.446665
F	-5.682082	2.080137	1.485708
O	3.793888	-2.790171	-0.682727
O	-3.253794	-1.691585	2.144257
O	-3.982265	0.326691	-1.388391
N	4.037252	-1.636392	0.004487
N	-2.339936	-1.213296	0.103797
N	-4.471593	-0.487965	0.682119
C	5.398678	-1.134350	-1.952693
C	6.817101	-0.794356	-2.287736
C	6.420917	-2.223276	-2.109501
C	4.831176	-0.846377	-0.609527
C	5.121142	0.426953	0.078921
C	5.428168	1.570369	-0.657599
C	5.052171	0.531012	1.469249
C	5.646995	2.787720	-0.032340
C	5.274288	1.738840	2.107160
C	5.566382	2.862471	1.348199
C	2.850741	-3.584997	0.015953
C	1.484868	-2.963136	0.063905
C	0.725311	-3.005324	1.223426
C	0.937247	-2.338684	-1.054015
C	-1.083732	-1.826550	0.169412
C	-0.548741	-2.454715	1.290702
C	-0.322535	-1.776777	-1.001986
C	-3.302152	-1.179273	1.040943
C	-6.084192	0.872176	-0.474513
C	-4.743548	0.223589	-0.443675
C	-6.948611	0.622125	-1.533226
C	-6.503239	1.798226	0.470277
C	-8.172042	1.242904	-1.656645
C	-7.714636	2.451393	0.385816
C	-8.544186	2.162814	-0.687007
H	4.678791	-1.050557	-2.761752
H	7.429930	-0.344850	-1.516365
H	7.020937	-0.431878	-3.286706
H	6.344482	-2.859065	-2.981803
H	6.761516	-2.729681	-1.215263
H	5.488102	1.525089	-1.736616
H	4.831705	-0.342020	2.068161
H	5.875591	3.665153	-0.621671
H	5.222573	1.799033	3.185699
H	2.828555	-4.525766	-0.537833
H	3.205155	-3.807670	1.026652
H	1.131632	-3.475872	2.110913
H	1.495393	-2.281030	-1.980350
H	-1.092346	-2.514567	2.218810
H	-0.726289	-1.290439	-1.882236
H	-2.551260	-0.740501	-0.769970
H	-5.191633	-0.537124	1.391949
H	-8.819821	1.012500	-2.491244
H	-7.998207	3.173564	1.139010
H	-9.497398	2.665805	-0.770641

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	1.731611
F2	C30	1.334119
F3	C31	1.335991
O4	N7	1.364806
O4	C20	1.417543
O5	C27	1.217417
O6	C29	1.217649
N7	C13	1.277283
N8	C27	1.343600
N8	H50	1.015707
N8	C24	1.399441
N9	C29	1.359294
N9	C27	1.405081
N9	H51	1.012291
C10	H35	1.086202
C10	C11	1.496587
C10	C12	1.501773
C10	C13	1.486298
C11	H37	1.082072
C11	C12	1.493500
C11	H36	1.082880
C12	H39	1.082643
C12	H38	1.082119
C13	C14	1.476283
C14	C15	1.394319
C14	C16	1.395922
C15	C17	1.385921
C15	H40	1.081628
C16	H41	1.081428
C16	C18	1.383877
C17	C19	1.384909
C17	H42	1.081414
C18	C19	1.387043
C18	H43	1.081455
C20	C21	1.501539
C20	H45	1.093940
C20	H44	1.091887
C21	C23	1.392686
C21	C22	1.386793
C22	C25	1.389570
C22	H46	1.083580
C23	C26	1.380397
C23	H47	1.083027
C24	C26	1.397881
C24	C25	1.392156
C25	H48	1.077253
C26	H49	1.083689
C28	C29	1.489611
C28	C31	1.387731
C28	C30	1.389467
C30	C32	1.377455
C31	C33	1.378856
C32	C34	1.387416
C32	H52	1.081323
C33	C34	1.386499
C33	H53	1.081316
C34	H54	1.081022

Solvation input


CPCM Dielectric	-0.04877635Eh
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	-2014.65202190	Eh
Nuclear Repulsion	3290.27120845	Eh
Electronic Energy	-5304.92323035	Eh
One Electron Energy	-9300.82126063	Eh
Two Electron Energy	3995.89803028	Eh
Potential Energy	-4022.30777432	Eh
Kinetic Energy	2007.65575241	Eh
Virial Ratio	2.00348480
Dispersion correction	-0.024788487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32172	-30.17550	-1.85378
y	-20.06882	20.45054	0.38172
z	-10.87636	9.53208	-1.34428
μ [Debye]			5.90075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6520219	Eh
Final Single Point Energy	-2014.67681039
CPCM Dielectric	-0.04877635	Eh
Nuclear Repulsion	3290.27120845	Eh
Dispersion correction	-0.024788487	Eh

Report data

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