Flucycloxuron_Z_CONF321_water

Title:	Flucycloxuron_Z_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343681
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_CONF321_water
Cl	6.889451	4.550057	-1.163918
F	-5.884214	1.707234	2.058765
F	-7.087516	-0.252699	-2.011202
O	3.721545	-2.684368	-0.120275
O	-3.101044	-1.840728	1.976534
O	-4.429917	0.442092	-1.200645
N	4.115591	-1.433232	-0.497881
N	-2.471454	-1.056101	-0.075442
N	-4.572832	-0.596831	0.820418
C	5.167698	-1.472111	1.693385
C	6.203677	-2.560236	1.775857
C	6.466155	-1.226654	2.393816
C	4.855934	-0.864959	0.374560
C	5.376764	0.462510	-0.002781
C	5.532480	1.462596	0.956074
C	5.703515	0.751393	-1.327628
C	5.989757	2.722257	0.605374
C	6.168413	2.003829	-1.691368
C	6.305065	2.982136	-0.718850
C	2.740091	-3.186494	-1.015890
C	1.379451	-2.613531	-0.748118
C	0.696789	-1.877967	-1.708678
C	0.762335	-2.809765	0.482762
C	-1.187594	-1.594101	-0.224373
C	-0.569565	-1.378962	-1.456505
C	-0.501467	-2.312561	0.756462
C	-3.319922	-1.215309	0.955713
C	-6.431893	0.704607	0.018146
C	-5.050650	0.183736	-0.185215
C	-6.800203	1.473814	1.114386
C	-7.404104	0.496826	-0.953770
C	-8.059698	2.016749	1.255386
C	-8.679436	1.008483	-0.851493
C	-8.995335	1.774141	0.261600
H	4.297895	-1.616209	2.326947
H	6.744360	-2.808529	0.871377
H	5.991135	-3.405636	2.416945
H	6.438096	-1.140887	3.471923
H	7.196700	-0.587480	1.914610
H	5.286231	1.268219	1.991495
H	5.612410	-0.012869	-2.087403
H	6.097877	3.489006	1.360161
H	6.428601	2.207363	-2.721088
H	3.040842	-3.008341	-2.051810
H	2.741405	-4.265242	-0.849096
H	1.151581	-1.696440	-2.674851
H	1.269456	-3.374042	1.256460
H	-1.084630	-0.816993	-2.226540
H	-0.931683	-2.496753	1.726092
H	-2.821225	-0.518619	-0.862969
H	-5.188413	-0.791046	1.601605
H	-8.300422	2.618978	2.120630
H	-9.409569	0.812011	-1.624310
H	-9.989158	2.189065	0.355457

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	1.731464
F2	C30	1.336178
F3	C31	1.334233
O4	N7	1.364991
O4	C20	1.420390
O5	C27	1.217018
O6	C29	1.217849
N7	C13	1.277574
N8	H50	1.015591
N8	C24	1.399972
N8	C27	1.344814
N9	H51	1.013367
N9	C27	1.403782
N9	C29	1.359740
C10	C13	1.484968
C10	C11	1.504683
C10	H35	1.085690
C10	C12	1.495608
C11	H36	1.082623
C11	C12	1.493054
C11	H37	1.082067
C12	H38	1.081877
C12	H39	1.082533
C13	C14	1.475067
C14	C15	1.394210
C14	C16	1.394790
C15	C17	1.385221
C15	H40	1.081905
C16	C18	1.384570
C16	H41	1.081506
C17	H42	1.081341
C17	C19	1.385830
C18	C19	1.386200
C18	H43	1.081410
C20	H44	1.093307
C20	C21	1.500443
C20	H45	1.091567
C21	C23	1.390829
C21	C22	1.389157
C22	C25	1.384287
C22	H46	1.083180
C23	H47	1.083600
C23	C26	1.385395
C24	C25	1.395132
C24	C26	1.396063
C25	H48	1.083538
C26	H49	1.076659
C28	C30	1.388911
C28	C29	1.490132
C28	C31	1.390319
C30	C32	1.378763
C31	C33	1.377942
C32	C34	1.386321
C32	H52	1.081330
C33	H53	1.081176
C33	C34	1.387444
C34	H54	1.081044

Solvation input


CPCM Dielectric	-0.04828756Eh
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	-2014.65248814	Eh
Nuclear Repulsion	3263.36654664	Eh
Electronic Energy	-5278.01903479	Eh
One Electron Energy	-9246.96400202	Eh
Two Electron Energy	3968.94496724	Eh
Potential Energy	-4022.30535565	Eh
Kinetic Energy	2007.65286751	Eh
Virial Ratio	2.00348647
Dispersion correction	-0.024585795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.85293	-28.13483	-2.28190
y	-20.79954	20.95770	0.15816
z	7.41947	-6.88968	0.52979
μ [Debye]			5.96796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65248814	Eh
Final Single Point Energy	-2014.67707394
CPCM Dielectric	-0.04828756	Eh
Nuclear Repulsion	3263.36654664	Eh
Dispersion correction	-0.024585795	Eh

Report data

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