Flucycloxuron_Z_CONF165_water

Title:	Flucycloxuron_Z_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343695
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_CONF165_water
Cl	7.697379	4.173075	0.314131
F	-6.287134	1.700173	1.650098
F	-6.939924	-1.033075	-2.079352
O	3.665369	-2.695990	0.470909
O	-2.075635	1.444529	-0.030994
O	-5.033648	-1.443380	0.100228
N	4.230880	-1.467611	0.631159
N	-2.422908	-0.778345	0.366441
N	-4.181479	0.655700	-0.147333
C	5.067585	-1.880489	-1.622180
C	3.878348	-2.085942	-2.515193
C	5.012621	-1.224429	-2.966145
C	4.908685	-1.081371	-0.379730
C	5.575583	0.227377	-0.229962
C	5.036834	1.221321	0.588565
C	6.779480	0.484380	-0.883515
C	5.682878	2.433194	0.758972
C	7.441026	1.690822	-0.716094
C	6.884962	2.657966	0.105243
C	2.728614	-2.950167	1.514471
C	1.384540	-2.348055	1.225781
C	1.154976	-0.981396	1.357110
C	0.329261	-3.147815	0.799885
C	-1.125772	-1.231282	0.637210
C	-0.078132	-0.417326	1.067227
C	-0.909335	-2.602949	0.512804
C	-2.805118	0.475147	0.064453
C	-6.562999	0.321594	-0.215579
C	-5.193832	-0.248556	-0.067641
C	-7.081657	1.251475	0.674393
C	-7.419187	-0.147433	-1.203046
C	-8.381842	1.704031	0.604772
C	-8.722855	0.283421	-1.320975
C	-9.195728	1.210892	-0.403411
H	5.736654	-2.730349	-1.526183
H	2.952716	-1.594289	-2.243177
H	3.750945	-3.061365	-2.965842
H	5.676829	-1.599514	-3.733541
H	4.846257	-0.155056	-3.003939
H	4.093963	1.055922	1.092706
H	7.222382	-0.266060	-1.524847
H	5.247674	3.194899	1.391390
H	8.379605	1.868543	-1.223068
H	2.649913	-4.036332	1.571866
H	3.130694	-2.589759	2.464099
H	1.948048	-0.332149	1.706778
H	0.470902	-4.216592	0.693993
H	-0.210240	0.643859	1.203549
H	-1.718102	-3.247768	0.190027
H	-3.143046	-1.492438	0.319986
H	-4.426368	1.616641	-0.354106
H	-8.749936	2.419845	1.326873
H	-9.354927	-0.097999	-2.111100
H	-10.218256	1.554275	-0.474669

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	1.731823
F2	C30	1.335888
F3	C31	1.334903
O4	N7	1.361763
O4	C20	1.425180
O5	C27	1.216946
O6	C29	1.217146
N7	C13	1.276909
N8	C24	1.400368
N8	H50	1.015227
N8	C27	1.344814
N9	H51	1.012982
N9	C27	1.404216
N9	C29	1.359738
C10	H35	1.085878
C10	C12	1.496555
C10	C11	1.501322
C10	C13	1.485773
C11	C12	1.494034
C11	H36	1.082825
C11	H37	1.082019
C12	H38	1.082016
C12	H39	1.082896
C13	C14	1.476484
C14	C16	1.393754
C14	C15	1.395766
C15	H40	1.081906
C15	C17	1.383852
C16	H41	1.081956
C16	C18	1.386065
C17	C19	1.386683
C17	H42	1.081457
C18	C19	1.385341
C18	H43	1.081452
C20	C21	1.500805
C20	H45	1.092408
C20	H44	1.090524
C21	C23	1.390905
C21	C22	1.392014
C22	C25	1.386637
C22	H46	1.082937
C23	H47	1.083310
C23	C26	1.383262
C24	C25	1.394628
C24	C26	1.394199
C25	H48	1.078031
C26	H49	1.083550
C28	C30	1.387709
C28	C29	1.490495
C28	C31	1.388573
C30	C32	1.378454
C31	C33	1.378076
C32	H52	1.081348
C32	C34	1.386373
C33	H53	1.081339
C33	C34	1.387709
C34	H54	1.080996

Solvation input


CPCM Dielectric	-0.04828635Eh
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	-2014.65090597	Eh
Nuclear Repulsion	3285.45458558	Eh
Electronic Energy	-5300.10549155	Eh
One Electron Energy	-9290.98881612	Eh
Two Electron Energy	3990.88332457	Eh
Potential Energy	-4022.30657628	Eh
Kinetic Energy	2007.65567031	Eh
Virial Ratio	2.00348428
Dispersion correction	-0.025461948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87262	-21.61754	-2.74493
y	-18.69901	18.30825	-0.39076
z	-6.27756	5.57914	-0.69842
μ [Debye]			7.26755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65090597	Eh
Final Single Point Energy	-2014.67636792
CPCM Dielectric	-0.04828635	Eh
Nuclear Repulsion	3285.45458558	Eh
Dispersion correction	-0.025461948	Eh

Report data

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