Flucycloxuron_E_CONF244_water

Title:	Flucycloxuron_E_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343918
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_CONF244_water
Cl	-5.325964	-0.243028	-5.705172
F	6.554969	1.536625	-0.118238
F	5.744116	-1.284824	3.510804
O	-4.440191	1.237828	0.357114
O	2.301202	0.018246	-0.941207
O	4.120876	0.972846	2.646536
N	-4.469739	0.017744	0.998090
N	1.889061	0.921131	1.116751
N	4.003234	0.150989	0.524400
C	-4.822873	-2.289702	0.812586
C	-5.815505	-3.297268	0.294291
C	-4.361918	-3.513936	0.066319
C	-4.719105	-0.949939	0.206309
C	-4.884383	-0.782353	-1.258244
C	-3.768859	-0.840363	-2.087845
C	-6.136323	-0.550255	-1.815546
C	-3.897425	-0.674720	-3.457983
C	-6.279372	-0.384177	-3.185103
C	-5.155754	-0.448354	-3.993430
C	-3.683337	2.157306	1.124349
C	-2.216777	1.832957	1.105314
C	-1.481033	1.742179	2.279914
C	-1.557938	1.604832	-0.098279
C	0.519779	1.204354	1.042226
C	-0.130629	1.439183	2.252556
C	-0.208343	1.294282	-0.144321
C	2.660854	0.359085	0.170501
C	6.101861	0.122840	1.683907
C	4.653501	0.470206	1.674645
C	7.012833	0.674796	0.795323
C	6.603944	-0.745591	2.643681
C	8.359810	0.383415	0.836776
C	7.938306	-1.082044	2.713705
C	8.810313	-0.506617	1.800443
H	-4.656901	-2.291357	1.882973
H	-6.428579	-3.023692	-0.554988
H	-6.321989	-3.902088	1.034653
H	-3.851697	-4.270615	0.647242
H	-3.980181	-3.388237	-0.938821
H	-2.787385	-1.017084	-1.666042
H	-7.012633	-0.498162	-1.182389
H	-3.024602	-0.721619	-4.094700
H	-7.257422	-0.204683	-3.610075
H	-3.873354	3.127265	0.660681
H	-4.053390	2.203471	2.153229
H	-1.965262	1.905702	3.235132
H	-2.100404	1.673825	-1.033732
H	0.423195	1.369956	3.181577
H	0.257605	1.139990	-1.103713
H	2.329706	1.089574	2.015786
H	4.537852	-0.300040	-0.208313
H	9.040586	0.842312	0.133032
H	8.287846	-1.778324	3.463647
H	9.861642	-0.754479	1.843444

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	1.732395
F2	C30	1.336781
F3	C31	1.334908
O4	N7	1.378524
O4	C20	1.416657
O5	C27	1.217134
O6	C29	1.216926
N7	C13	1.274955
N8	H50	1.015286
N8	C24	1.400251
N8	C27	1.344228
N9	H51	1.012972
N9	C27	1.403757
N9	C29	1.359342
C10	C12	1.506035
C10	C13	1.474213
C10	C11	1.506366
C10	H35	1.083179
C11	C12	1.487223
C11	H37	1.081882
C11	H36	1.082580
C12	H38	1.081832
C12	H39	1.082511
C13	C14	1.483347
C14	C15	1.391401
C14	C16	1.389895
C15	C17	1.386090
C15	H40	1.082792
C16	C18	1.386986
C16	H41	1.082368
C17	C19	1.386123
C17	H42	1.081401
C18	H43	1.081389
C18	C19	1.385651
C20	H44	1.091749
C20	C21	1.502119
C20	H45	1.094379
C21	C23	1.390951
C21	C22	1.388973
C22	H46	1.083355
C22	C25	1.384249
C23	C26	1.385629
C23	H47	1.083560
C24	C26	1.395042
C24	C25	1.393942
C25	H48	1.083787
C26	H49	1.077658
C28	C30	1.387122
C28	C31	1.388318
C28	C29	1.489462
C30	C32	1.378756
C31	C33	1.377906
C32	C34	1.386998
C32	H52	1.081341
C33	H53	1.081387
C33	C34	1.387645
C34	H54	1.081008

Solvation input


CPCM Dielectric	-0.04985459Eh
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	-2014.65238406	Eh
Nuclear Repulsion	3344.28585070	Eh
Electronic Energy	-5358.93823476	Eh
One Electron Energy	-9408.75891612	Eh
Two Electron Energy	4049.82068136	Eh
Potential Energy	-4022.31217655	Eh
Kinetic Energy	2007.65979249	Eh
Virial Ratio	2.00348296
Dispersion correction	-0.026485526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26493	27.68176	2.41683
y	-8.27868	7.18519	-1.09349
z	9.93737	-9.04664	0.89073
μ [Debye]			7.11259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65238406	Eh
Final Single Point Energy	-2014.67886959
CPCM Dielectric	-0.04985459	Eh
Nuclear Repulsion	3344.2858507	Eh
Dispersion correction	-0.026485526	Eh

Report data

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