Flucycloxuron_E_CONF213_water

Title:	Flucycloxuron_E_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343927
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_CONF213_water
Cl	-8.015090	-4.330508	1.357137
F	6.138139	-1.339870	-0.418062
F	7.015682	2.657995	1.823492
O	-3.977691	0.576570	0.229457
O	3.018304	3.341726	-0.646594
O	4.390203	0.088509	1.514339
N	-3.637114	0.300079	-1.069126
N	2.305731	1.608544	0.662668
N	4.560202	1.925977	0.176229
C	-3.973678	-1.056748	-2.972716
C	-4.540530	-0.139974	-4.032221
C	-3.067168	-0.226814	-3.826700
C	-4.207032	-0.735572	-1.544881
C	-5.130437	-1.623862	-0.802681
C	-6.372003	-1.925054	-1.358096
C	-4.785630	-2.192074	0.422557
C	-7.267404	-2.751898	-0.698256
C	-5.664283	-3.034279	1.084175
C	-6.904307	-3.297186	0.522335
C	-3.397285	1.807723	0.627837
C	-1.896884	1.780106	0.629801
C	-1.166617	2.758219	-0.027486
C	-1.196909	0.772475	1.289665
C	0.912521	1.741072	0.616441
C	0.222682	2.759489	-0.036018
C	0.183399	0.750651	1.282002
C	3.229916	2.354031	0.032143
C	6.531806	0.669312	0.699991
C	5.060217	0.859489	0.853507
C	7.022001	-0.468522	0.075446
C	7.464494	1.566800	1.196373
C	8.370361	-0.710709	-0.072797
C	8.823516	1.364807	1.081449
C	9.265415	0.218606	0.438128
H	-4.020213	-2.115641	-3.196744
H	-5.048879	0.751352	-3.687833
H	-4.971922	-0.597471	-4.912655
H	-2.479953	-0.754413	-4.566464
H	-2.561891	0.610570	-3.366129
H	-6.656418	-1.501902	-2.312997
H	-3.816828	-2.001451	0.864045
H	-8.233862	-2.963853	-1.134506
H	-5.382213	-3.476142	2.030062
H	-3.760168	2.626129	-0.001698
H	-3.785114	1.972254	1.634896
H	-1.686947	3.548812	-0.554952
H	-1.730398	-0.010038	1.815912
H	0.738185	3.547011	-0.559210
H	0.708297	-0.045817	1.795926
H	2.654156	0.810526	1.184924
H	5.213755	2.487687	-0.355978
H	8.713036	-1.603111	-0.578252
H	9.518908	2.086442	1.487682
H	10.327346	0.045530	0.333597

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	1.731614
F2	C30	1.335668
F3	C31	1.336195
O4	N7	1.370678
O4	C20	1.418209
O5	C27	1.216965
O6	C29	1.216564
N7	C13	1.274254
N8	C24	1.400262
N8	C27	1.344407
N8	H50	1.015374
N9	H51	1.012864
N9	C27	1.404867
N9	C29	1.358719
C10	H35	1.083332
C10	C13	1.481999
C10	C12	1.496609
C10	C11	1.511406
C11	H36	1.082351
C11	H37	1.081927
C11	C12	1.490160
C12	H38	1.081865
C12	H39	1.081038
C13	C14	1.480742
C14	C15	1.393086
C14	C16	1.393903
C15	C17	1.385930
C15	H40	1.082490
C16	H41	1.081585
C16	C18	1.385308
C17	C19	1.385287
C17	H42	1.081333
C18	H43	1.081438
C18	C19	1.386522
C20	C21	1.500656
C20	H45	1.091627
C20	H44	1.094434
C21	C22	1.386370
C21	C23	1.393092
C22	H46	1.083513
C22	C25	1.389326
C23	C26	1.380502
C23	H47	1.083454
C24	C25	1.392391
C24	C26	1.398401
C25	H48	1.076877
C26	H49	1.083511
C28	C29	1.491747
C28	C30	1.387449
C28	C31	1.386285
C30	C32	1.377935
C31	C33	1.378749
C32	H52	1.081338
C32	C34	1.387729
C33	H53	1.081366
C33	C34	1.386692
C34	H54	1.081009

Solvation input


CPCM Dielectric	-0.04849632Eh
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	-2014.65080386	Eh
Nuclear Repulsion	3275.30534421	Eh
Electronic Energy	-5289.95614807	Eh
One Electron Energy	-9270.73402259	Eh
Two Electron Energy	3980.77787452	Eh
Potential Energy	-4022.30333765	Eh
Kinetic Energy	2007.65253379	Eh
Virial Ratio	2.00348580
Dispersion correction	-0.024948633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.25079	19.66306	2.41228
y	7.62916	-8.10714	-0.47799
z	-16.98598	16.29731	-0.68867
μ [Debye]			6.49120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65080386	Eh
Final Single Point Energy	-2014.6757525
CPCM Dielectric	-0.04849632	Eh
Nuclear Repulsion	3275.30534421	Eh
Dispersion correction	-0.024948633	Eh

Report data

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