Flucycloxuron_E_CONF258_water

Title:	Flucycloxuron_E_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343911
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_CONF258_water
Cl	-6.682564	-0.276521	-5.274875
F	6.857682	2.238537	2.400089
F	6.004874	-2.020579	0.678771
O	-4.206160	1.158783	0.344394
O	2.666037	0.302134	-1.218603
O	4.360173	0.847023	2.513126
N	-4.150989	-0.053062	0.995793
N	2.175962	0.942918	0.921033
N	4.332508	0.341832	0.292033
C	-4.630740	-2.345866	0.913348
C	-5.761579	-3.305400	0.647644
C	-4.413062	-3.584965	0.085735
C	-4.616256	-1.008873	0.292432
C	-5.129910	-0.828406	-1.087068
C	-6.464403	-0.503875	-1.303757
C	-4.277229	-0.972660	-2.176119
C	-6.949791	-0.333632	-2.591287
C	-4.749337	-0.804289	-3.469076
C	-6.084284	-0.486199	-3.662692
C	-3.411672	2.106161	1.031162
C	-1.945059	1.784619	0.972403
C	-1.361788	1.282713	-0.185058
C	-1.128877	1.990546	2.078214
C	0.802876	1.206855	0.860727
C	-0.008026	0.990561	-0.253195
C	0.225325	1.713705	2.025330
C	2.987111	0.526041	-0.065682
C	6.379426	0.124268	1.531544
C	4.930363	0.466407	1.506677
C	7.301305	1.036155	2.030795
C	6.871096	-1.114345	1.142233
C	8.646311	0.754859	2.130306
C	8.205432	-1.447878	1.237675
C	9.087428	-0.498793	1.732121
H	-4.216685	-2.360426	1.914206
H	-6.543539	-2.997830	-0.034991
H	-6.107474	-3.892011	1.488293
H	-3.815113	-4.366856	0.534620
H	-4.273222	-3.473201	-0.981905
H	-7.137656	-0.385164	-0.464559
H	-3.235002	-1.221925	-2.021218
H	-7.989654	-0.083073	-2.750674
H	-4.080661	-0.921175	-4.310871
H	-3.620286	3.053604	0.529362
H	-3.737117	2.208483	2.071218
H	-1.966113	1.104038	-1.066337
H	-1.553371	2.369245	3.000251
H	0.390526	0.594362	-1.171872
H	0.840603	1.882427	2.901368
H	2.614804	1.097790	1.823745
H	4.909965	0.062402	-0.491177
H	9.332847	1.499485	2.509272
H	8.545664	-2.428625	0.935229
H	10.138402	-0.739986	1.808748

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	1.732350
F2	C30	1.333755
F3	C31	1.336562
O4	N7	1.376929
O4	C20	1.414350
O5	C27	1.217559
O6	C29	1.217754
N7	C13	1.274663
N8	C24	1.399523
N8	H50	1.015607
N8	C27	1.343635
N9	H51	1.012401
N9	C27	1.404274
N9	C29	1.359525
C10	C12	1.505886
C10	C13	1.474211
C10	C11	1.506685
C10	H35	1.083222
C11	C12	1.487413
C11	H37	1.081872
C11	H36	1.082613
C12	H38	1.081848
C12	H39	1.082544
C13	C14	1.483047
C14	C16	1.390650
C14	C15	1.390376
C15	H40	1.082412
C15	C17	1.386477
C16	C18	1.386713
C16	H41	1.082758
C17	H42	1.081434
C17	C19	1.385744
C18	C19	1.385912
C18	H43	1.081392
C20	H44	1.092232
C20	C21	1.502596
C20	H45	1.094578
C21	C22	1.389903
C21	C23	1.389740
C22	C25	1.386603
C22	H46	1.083414
C23	H47	1.083402
C23	C26	1.383221
C24	C25	1.394693
C24	C26	1.395264
C25	H48	1.076933
C26	H49	1.083733
C28	C29	1.489114
C28	C31	1.388332
C28	C30	1.389478
C30	C32	1.377705
C31	C33	1.378697
C32	H52	1.081395
C32	C34	1.387364
C33	H53	1.081247
C33	C34	1.386779
C34	H54	1.081014

Solvation input


CPCM Dielectric	-0.05004136Eh
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	-2014.65253927	Eh
Nuclear Repulsion	3309.48538278	Eh
Electronic Energy	-5324.13792204	Eh
One Electron Energy	-9339.16853642	Eh
Two Electron Energy	4015.03061438	Eh
Potential Energy	-4022.31237578	Eh
Kinetic Energy	2007.65983651	Eh
Virial Ratio	2.00348301
Dispersion correction	-0.025900504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.99955	25.42282	2.42327
y	-8.24429	7.26179	-0.98250
z	10.09952	-9.15133	0.94819
μ [Debye]			7.06994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65253927	Eh
Final Single Point Energy	-2014.67843977
CPCM Dielectric	-0.05004136	Eh
Nuclear Repulsion	3309.48538278	Eh
Dispersion correction	-0.025900504	Eh

Report data

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