Flucycloxuron_E_CONF109_water

Title:	Flucycloxuron_E_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343942
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_CONF109_water
Cl	-5.384330	-5.662038	-1.814657
F	5.856004	0.253692	-1.688687
F	6.267784	1.379622	2.825174
O	-4.545716	0.135990	0.900964
O	2.314968	3.333333	1.751855
O	3.913249	-0.256212	0.445064
N	-4.524064	0.917253	-0.228989
N	1.735417	1.190683	1.208620
N	3.941440	1.929512	1.089214
C	-4.587535	1.008158	-2.588300
C	-4.176630	2.444962	-2.635303
C	-3.224848	1.399292	-3.110252
C	-4.669912	0.261553	-1.312039
C	-4.864436	-1.203121	-1.410534
C	-5.878706	-1.863264	-0.719311
C	-4.025004	-1.943037	-2.240591
C	-6.047787	-3.232355	-0.846826
C	-4.172653	-3.315433	-2.363798
C	-5.186280	-3.948700	-1.663250
C	-3.914476	0.823307	1.965681
C	-2.430921	0.950522	1.762813
C	-1.677362	-0.120042	1.286028
C	-1.767229	2.131671	2.056726
C	0.350770	1.188657	1.419460
C	-0.312269	-0.003436	1.114082
C	-0.393006	2.263962	1.899412
C	2.595898	2.209596	1.377543
C	6.008995	0.828762	0.569735
C	4.524490	0.765698	0.695755
C	6.628700	0.528095	-0.635816
C	6.837166	1.115050	1.645947
C	7.998481	0.528542	-0.786897
C	8.212286	1.113255	1.548598
C	8.783178	0.821252	0.319204
H	-5.296361	0.675126	-3.337971
H	-3.960163	2.945766	-1.701726
H	-4.662508	3.066388	-3.375945
H	-3.047725	1.295899	-4.172624
H	-2.371746	1.171020	-2.483694
H	-6.563116	-1.312071	-0.088839
H	-3.235650	-1.451186	-2.793884
H	-6.843807	-3.731703	-0.311642
H	-3.504421	-3.877722	-3.001599
H	-4.367030	1.808046	2.117245
H	-4.133332	0.220813	2.849755
H	-2.154337	-1.060687	1.039386
H	-2.329221	2.984224	2.419456
H	0.251256	-0.849215	0.737084
H	0.067817	3.205479	2.145620
H	2.130280	0.319707	0.867806
H	4.544440	2.732203	1.222331
H	8.441505	0.304069	-1.747449
H	8.821325	1.332235	2.414779
H	9.859715	0.819810	0.221061

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	1.731380
F2	C30	1.334501
F3	C31	1.335953
O4	C20	1.415800
O4	N7	1.373912
O5	C27	1.217299
O6	C29	1.216865
N7	C13	1.274446
N8	C27	1.344301
N8	C24	1.400609
N8	H50	1.015219
N9	H51	1.012740
N9	C27	1.404302
N9	C29	1.359860
C10	C13	1.480894
C10	C11	1.495145
C10	H35	1.084136
C10	C12	1.510740
C11	C12	1.491607
C11	H37	1.082034
C11	H36	1.081309
C12	H39	1.082805
C12	H38	1.081987
C13	C14	1.480814
C14	C15	1.393672
C14	C16	1.393240
C15	C17	1.385373
C15	H40	1.081539
C16	H41	1.082188
C16	C18	1.385803
C17	H42	1.081396
C17	C19	1.386323
C18	C19	1.385364
C18	H43	1.081431
C20	C21	1.502756
C20	H44	1.094298
C20	H45	1.092009
C21	C22	1.393299
C21	C23	1.386357
C22	H46	1.083121
C22	C25	1.380812
C23	C26	1.389510
C23	H47	1.083630
C24	C26	1.392780
C24	C25	1.397842
C25	H48	1.083988
C26	H49	1.076769
C28	C29	1.491178
C28	C30	1.388448
C28	C31	1.387826
C30	C32	1.378088
C31	C33	1.378563
C32	H52	1.081350
C32	C34	1.387403
C33	H53	1.081273
C33	C34	1.386576
C34	H54	1.081002

Solvation input


CPCM Dielectric	-0.04757176Eh
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	-2014.65105178	Eh
Nuclear Repulsion	3335.82309866	Eh
Electronic Energy	-5350.47415045	Eh
One Electron Energy	-9391.63071032	Eh
Two Electron Energy	4041.15655987	Eh
Potential Energy	-4022.29456077	Eh
Kinetic Energy	2007.64350899	Eh
Virial Ratio	2.00349043
Dispersion correction	-0.025795009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.16997	23.72951	2.55954
y	15.90451	-15.72312	0.18138
z	-5.00955	4.24848	-0.76107
μ [Debye]			6.80300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65105178	Eh
Final Single Point Energy	-2014.67684679
CPCM Dielectric	-0.04757176	Eh
Nuclear Repulsion	3335.82309866	Eh
Dispersion correction	-0.025795009	Eh

Report data

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