Flucycloxuron_E_CONF217_water

Title:	Flucycloxuron_E_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343925
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_CONF217_water
Cl	-8.121084	-3.621634	2.131200
F	6.995430	2.419087	1.590453
F	6.077647	-1.673885	-0.455714
O	-3.987073	0.910960	-0.004286
O	3.201610	3.269333	-0.924383
O	4.278268	-0.092415	1.233905
N	-3.590880	0.298373	-1.164208
N	2.331730	1.567872	0.328239
N	4.618213	1.742893	-0.074008
C	-3.859051	-1.516886	-2.653793
C	-4.401026	-0.953705	-3.946415
C	-2.934751	-0.932605	-3.675128
C	-4.157962	-0.822379	-1.378640
C	-5.128966	-1.486788	-0.478908
C	-6.334799	-1.943194	-1.006792
C	-4.857274	-1.713720	0.869337
C	-7.263968	-2.591815	-0.209181
C	-5.770332	-2.375867	1.673910
C	-6.971217	-2.802817	1.128166
C	-3.338637	2.165661	0.125018
C	-1.843800	2.048339	0.188997
C	-1.036852	2.819114	-0.633790
C	-1.226047	1.152331	1.058556
C	0.955041	1.810080	0.250647
C	0.348465	2.719397	-0.611552
C	0.149293	1.033494	1.088349
C	3.325292	2.259150	-0.256611
C	6.491013	0.386037	0.560824
C	5.024865	0.647856	0.621134
C	7.432652	1.272803	1.061612
C	6.965965	-0.810399	0.041286
C	8.785054	1.005653	1.050477
C	8.308284	-1.118908	-0.001586
C	9.211717	-0.198167	0.510185
H	-3.873191	-2.597761	-2.573364
H	-4.940733	-0.016945	-3.886677
H	-4.788352	-1.653418	-4.675441
H	-2.306072	-1.628651	-4.214969
H	-2.467110	0.017621	-3.456812
H	-6.563924	-1.786318	-2.053045
H	-3.917828	-1.398887	1.303137
H	-8.200216	-2.929565	-0.631762
H	-5.542240	-2.554452	2.715857
H	-3.629780	2.835766	-0.689774
H	-3.740366	2.580639	1.051328
H	-1.493634	3.515509	-1.326825
H	-1.818757	0.531177	1.719589
H	0.923740	3.334722	-1.282921
H	0.611156	0.324473	1.765210
H	2.609086	0.764340	0.883508
H	5.323615	2.271756	-0.572503
H	9.487154	1.720456	1.457238
H	8.640837	-2.055576	-0.427306
H	10.268558	-0.424315	0.488153

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	1.731685
F2	C30	1.335965
F3	C31	1.334813
O4	C20	1.418261
O4	N7	1.370274
O5	C27	1.217245
O6	C29	1.216921
N7	C13	1.274225
N8	C24	1.399985
N8	C27	1.344277
N8	H50	1.015339
N9	H51	1.012811
N9	C27	1.404105
N9	C29	1.359299
C10	H35	1.083956
C10	C13	1.482465
C10	C11	1.510557
C10	C12	1.496275
C11	H36	1.082761
C11	C12	1.491310
C11	H37	1.082173
C12	H39	1.081332
C12	H38	1.082195
C13	C14	1.481150
C14	C16	1.393944
C14	C15	1.393198
C15	H40	1.082476
C15	C17	1.385730
C16	C18	1.385443
C16	H41	1.081601
C17	H42	1.081300
C17	C19	1.385179
C18	H43	1.081468
C18	C19	1.386451
C20	H44	1.094391
C20	C21	1.500798
C20	H45	1.091624
C21	C23	1.393048
C21	C22	1.386448
C22	H46	1.083473
C22	C25	1.389079
C23	C26	1.380786
C23	H47	1.083560
C24	C25	1.392185
C24	C26	1.397877
C25	H48	1.077173
C26	H49	1.083591
C28	C29	1.490562
C28	C31	1.388149
C28	C30	1.387021
C30	C32	1.378581
C31	C33	1.377983
C32	C34	1.386773
C32	H52	1.081361
C33	H53	1.081284
C33	C34	1.387755
C34	H54	1.080991

Solvation input


CPCM Dielectric	-0.04881856Eh
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	-2014.65088440	Eh
Nuclear Repulsion	3283.19623091	Eh
Electronic Energy	-5297.84711531	Eh
One Electron Energy	-9286.51911403	Eh
Two Electron Energy	3988.67199872	Eh
Potential Energy	-4022.30180964	Eh
Kinetic Energy	2007.65092523	Eh
Virial Ratio	2.00348664
Dispersion correction	-0.025072733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32704	18.78403	2.45700
y	4.94534	-5.74353	-0.79819
z	-18.04892	17.52470	-0.52422
μ [Debye]			6.70030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6508844	Eh
Final Single Point Energy	-2014.67595714
CPCM Dielectric	-0.04881856	Eh
Nuclear Repulsion	3283.19623091	Eh
Dispersion correction	-0.025072733	Eh

Report data

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