Flucycloxuron_Z_CONF336_water

Title:	Flucycloxuron_Z_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343673
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_CONF336_water
Cl	7.260220	4.358470	-0.842172
F	-5.800861	2.281175	1.820884
F	-7.220505	-1.154750	-1.005860
O	3.623195	-2.676442	0.158874
O	-3.090580	-0.329946	-2.643838
O	-4.425309	-0.242339	1.276184
N	4.114577	-1.464837	-0.235145
N	-2.474117	-0.862505	-0.507735
N	-4.549967	0.073884	-0.978330
C	4.940924	-1.411096	2.058047
C	5.775745	-2.635605	2.298266
C	6.240104	-1.305108	2.792608
C	4.786664	-0.877693	0.678757
C	5.395931	0.411094	0.297650
C	5.771946	0.668414	-1.021483
C	5.599404	1.405793	1.253474
C	6.339659	1.879042	-1.379087
C	6.160193	2.624884	0.908525
C	6.531709	2.849195	-0.407210
C	2.729934	-3.187679	-0.814768
C	1.379141	-2.531743	-0.762963
C	0.695935	-2.207617	-1.925725
C	0.755050	-2.272865	0.455431
C	-1.193295	-1.400619	-0.677252
C	-0.578294	-1.653065	-1.900866
C	-0.506240	-1.713596	0.498805
C	-3.309853	-0.390100	-1.447991
C	-6.461720	0.558454	0.387992
C	-5.051622	0.085682	0.285294
C	-6.790432	1.637053	1.198283
C	-7.509739	-0.093240	-0.247057
C	-8.087371	2.075219	1.357817
C	-8.824583	0.294723	-0.102593
C	-9.100456	1.390127	0.702053
H	4.038879	-1.334730	2.658525
H	6.297799	-3.065482	1.453006
H	5.406263	-3.360454	3.011664
H	6.199613	-1.100273	3.854331
H	7.077249	-0.845985	2.281942
H	5.639025	-0.091158	-1.779768
H	5.313928	1.239434	2.283575
H	6.638162	2.056434	-2.403369
H	6.307515	3.386483	1.661952
H	3.161474	-3.106979	-1.816017
H	2.644842	-4.250247	-0.578962
H	1.160282	-2.390858	-2.887607
H	1.251853	-2.510979	1.387879
H	-1.065551	-1.427700	-2.834953
H	-0.972489	-1.521108	1.458094
H	-2.803359	-0.807156	0.451291
H	-5.146059	0.418140	-1.720624
H	-8.300920	2.931492	1.982788
H	-9.613088	-0.248286	-0.605456
H	-10.124531	1.714919	0.822564

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	1.731425
F2	C30	1.334832
F3	C31	1.336504
O4	N7	1.365538
O4	C20	1.416777
O5	C27	1.217271
O6	C29	1.217263
N7	C13	1.277363
N8	H50	1.015478
N8	C24	1.399574
N8	C27	1.343764
N9	H51	1.012343
N9	C29	1.359611
N9	C27	1.404900
C10	C13	1.486861
C10	C11	1.501351
C10	H35	1.086320
C10	C12	1.496223
C11	H36	1.082497
C11	C12	1.493394
C11	H37	1.082063
C12	H38	1.082059
C12	H39	1.082767
C13	C14	1.475609
C14	C16	1.394427
C14	C15	1.395605
C15	C17	1.384124
C15	H40	1.081487
C16	C18	1.385517
C16	H41	1.081795
C17	C19	1.386588
C17	H42	1.081539
C18	H43	1.081383
C18	C19	1.385460
C20	H44	1.093270
C20	C21	1.502524
C20	H45	1.091740
C21	C23	1.393195
C21	C22	1.387027
C22	C25	1.389894
C22	H46	1.083703
C23	H47	1.083038
C23	C26	1.380404
C24	C26	1.397537
C24	C25	1.392547
C25	H48	1.077371
C26	H49	1.083824
C28	C31	1.387925
C28	C29	1.490784
C28	C30	1.388524
C30	C32	1.378220
C31	C33	1.378477
C32	C34	1.387703
C32	H52	1.081386
C33	H53	1.081420
C33	C34	1.386893
C34	H54	1.081084

Solvation input


CPCM Dielectric	-0.04857853Eh
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	-2014.65198046	Eh
Nuclear Repulsion	3262.16317443	Eh
Electronic Energy	-5276.81515489	Eh
One Electron Energy	-9244.43691861	Eh
Two Electron Energy	3967.62176372	Eh
Potential Energy	-4022.29780109	Eh
Kinetic Energy	2007.64582064	Eh
Virial Ratio	2.00348974
Dispersion correction	-0.024734970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.97349	-26.32396	-2.35047
y	-20.65115	20.49480	-0.15634
z	8.33670	-6.99898	1.33772
μ [Debye]			6.88572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65198046	Eh
Final Single Point Energy	-2014.67671543
CPCM Dielectric	-0.04857853	Eh
Nuclear Repulsion	3262.16317443	Eh
Dispersion correction	-0.024734970	Eh

Report data

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