Flucycloxuron_E_CONF304_water

Title:	Flucycloxuron_E_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343881
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_CONF304_water
Cl	-7.415424	-4.231809	1.732119
F	6.595945	1.468737	-1.710420
F	6.379835	-0.483322	2.527865
O	-4.119702	0.920962	0.147311
O	3.064240	3.651447	0.089779
O	4.223678	-0.281321	0.636625
N	-3.888256	0.751334	-1.198272
N	2.236600	1.547141	0.421449
N	4.524386	1.953626	0.306520
C	-4.190569	-0.606318	-3.083583
C	-3.953941	-2.013659	-3.567892
C	-5.236959	-1.331487	-3.887001
C	-4.387747	-0.331293	-1.648663
C	-5.134156	-1.295695	-0.804494
C	-4.463050	-2.310304	-0.130391
C	-6.514247	-1.187280	-0.673470
C	-5.159374	-3.216602	0.654960
C	-7.222667	-2.086192	0.108939
C	-6.535837	-3.096507	0.763320
C	-3.445296	2.076645	0.606837
C	-1.949629	1.951495	0.539998
C	-1.165515	3.038126	0.182131
C	-1.306863	0.755107	0.848611
C	0.853620	1.763374	0.448292
C	0.220896	2.963997	0.136777
C	0.070090	0.661228	0.800681
C	3.213729	2.455547	0.261698
C	6.435683	0.501032	0.410611
C	4.957186	0.673394	0.455715
C	7.207378	0.876812	-0.679988
C	7.095202	-0.127986	1.459008
C	8.564922	0.645442	-0.746073
C	8.451780	-0.368072	1.445417
C	9.178325	0.020627	0.329044
H	-3.645439	0.174004	-3.600470
H	-3.969990	-2.815028	-2.840096
H	-3.220951	-2.138207	-4.353734
H	-5.400945	-0.980372	-4.897035
H	-6.132213	-1.668233	-3.379915
H	-3.387847	-2.402183	-0.218293
H	-7.048442	-0.398303	-1.187154
H	-4.630597	-4.005167	1.172605
H	-8.296303	-1.996035	0.202305
H	-3.776043	2.965037	0.059484
H	-3.775929	2.190643	1.641545
H	-1.640516	3.976640	-0.078521
H	-1.878746	-0.121362	1.128293
H	0.778436	3.837767	-0.156668
H	0.548976	-0.280792	1.041347
H	2.536813	0.590504	0.584715
H	5.224801	2.677783	0.205536
H	9.127691	0.943620	-1.620021
H	8.929666	-0.847968	2.288360
H	10.242477	-0.166858	0.297507

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	1.732384
F2	C30	1.336419
F3	C31	1.334342
O4	C20	1.414776
O4	N7	1.375840
O5	C27	1.217407
O6	C29	1.217474
N7	C13	1.274529
N8	C27	1.343690
N8	C24	1.400040
N8	H50	1.015843
N9	C27	1.404192
N9	H51	1.012513
N9	C29	1.359621
C10	H35	1.083163
C10	C13	1.474284
C10	C11	1.507036
C10	C12	1.505418
C11	H37	1.081820
C11	H36	1.082653
C11	C12	1.487725
C12	H39	1.082596
C12	H38	1.081823
C13	C14	1.483179
C14	C16	1.390529
C14	C15	1.390766
C15	C17	1.386730
C15	H40	1.082696
C16	H41	1.082460
C16	C18	1.386386
C17	C19	1.385935
C17	H42	1.081386
C18	C19	1.385888
C18	H43	1.081453
C20	C21	1.502381
C20	H45	1.092215
C20	H44	1.094637
C21	C23	1.392743
C21	C22	1.386964
C22	H46	1.083685
C22	C25	1.389132
C23	C26	1.380982
C23	H47	1.083268
C24	C25	1.392436
C24	C26	1.397434
C25	H48	1.077235
C26	H49	1.083814
C28	C29	1.489193
C28	C31	1.389160
C28	C30	1.387851
C30	C32	1.378704
C31	C33	1.377726
C32	C34	1.386555
C32	H52	1.081390
C33	H53	1.081309
C33	C34	1.387531
C34	H54	1.081002

Solvation input


CPCM Dielectric	-0.05053144Eh
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	-2014.65283962	Eh
Nuclear Repulsion	3289.01335492	Eh
Electronic Energy	-5303.66619454	Eh
One Electron Energy	-9298.06135417	Eh
Two Electron Energy	3994.39515963	Eh
Potential Energy	-4022.30738778	Eh
Kinetic Energy	2007.65454816	Eh
Virial Ratio	2.00348580
Dispersion correction	-0.025519118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.28352	22.69902	2.41549
y	4.37358	-5.10657	-0.73300
z	-15.97367	15.28845	-0.68522
μ [Debye]			6.64835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65283962	Eh
Final Single Point Energy	-2014.67835874
CPCM Dielectric	-0.05053144	Eh
Nuclear Repulsion	3289.01335492	Eh
Dispersion correction	-0.025519118	Eh

Report data

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