Flucycloxuron_E_CONF234_water

Title:	Flucycloxuron_E_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343921
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_CONF234_water
Cl	-6.021744	-5.101399	-1.526651
F	6.238303	3.253662	-0.278585
F	6.572754	-0.888715	1.851665
O	-4.354386	0.394769	1.019588
O	2.457861	-1.168694	-0.056431
O	4.348625	2.121916	1.593936
N	-4.364983	1.277336	-0.037272
N	2.054619	0.755962	1.110858
N	4.200477	0.166489	0.432904
C	-4.854121	1.607079	-2.305707
C	-4.536687	1.082477	-3.681026
C	-5.944873	1.401483	-3.324210
C	-4.752754	0.732961	-1.123149
C	-5.081643	-0.709588	-1.233599
C	-6.381215	-1.163037	-1.038877
C	-4.074799	-1.627093	-1.515498
C	-6.678427	-2.514851	-1.129449
C	-4.357635	-2.980812	-1.608040
C	-5.660721	-3.410938	-1.413397
C	-3.571969	0.915243	2.076191
C	-2.098450	0.859610	1.785581
C	-1.532118	-0.242204	1.155006
C	-1.255415	1.896749	2.166144
C	0.667678	0.721101	1.298648
C	-0.170429	-0.322410	0.905950
C	0.106870	1.829785	1.933902
C	2.830437	-0.139343	0.476416
C	6.350844	1.173869	0.775097
C	4.876412	1.207484	0.988306
C	6.989359	2.240929	0.156806
C	7.155775	0.133510	1.217718
C	8.351881	2.277072	-0.044440
C	8.524077	0.128335	1.048490
C	9.112198	1.208704	0.408235
H	-4.573320	2.634420	-2.108160
H	-4.259473	0.040735	-3.780918
H	-4.004116	1.751730	-4.343445
H	-6.396387	2.293994	-3.736305
H	-6.632982	0.578397	-3.180286
H	-7.174214	-0.461678	-0.813621
H	-3.057693	-1.287809	-1.665857
H	-7.692136	-2.859150	-0.976858
H	-3.568540	-3.686638	-1.827974
H	-3.876682	1.937299	2.321279
H	-3.815369	0.286764	2.935670
H	-2.155836	-1.071946	0.845046
H	-1.663938	2.775719	2.650259
H	0.214715	-1.200107	0.414697
H	0.742375	2.652350	2.240794
H	2.528789	1.571497	1.486683
H	4.736092	-0.511642	-0.095461
H	8.807353	3.120370	-0.545090
H	9.115921	-0.700072	1.412842
H	10.183022	1.220001	0.260754

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	1.732288
F2	C30	1.333896
F3	C31	1.336692
O4	N7	1.376949
O4	C20	1.414030
O5	C27	1.217498
O6	C29	1.217182
N7	C13	1.275084
N8	C24	1.400031
N8	C27	1.343868
N8	H50	1.015470
N9	C27	1.404434
N9	H51	1.012874
N9	C29	1.359790
C10	H35	1.083191
C10	C11	1.505813
C10	C12	1.506439
C10	C13	1.474042
C11	H37	1.081818
C11	C12	1.487303
C11	H36	1.082614
C12	H38	1.081787
C12	H39	1.082441
C13	C14	1.483683
C14	C15	1.390115
C14	C16	1.391049
C15	C17	1.387061
C15	H40	1.082355
C16	H41	1.082694
C16	C18	1.386043
C17	C19	1.385397
C17	H42	1.081403
C18	C19	1.385975
C18	H43	1.081310
C20	H45	1.092215
C20	H44	1.094311
C20	C21	1.502933
C21	C22	1.390090
C21	C23	1.389674
C22	C25	1.386600
C22	H46	1.083315
C23	H47	1.083442
C23	C26	1.383561
C24	C25	1.394830
C24	C26	1.395433
C25	H48	1.077041
C26	H49	1.083818
C28	C29	1.490147
C28	C30	1.388741
C28	C31	1.387867
C30	C32	1.377778
C31	C33	1.378737
C32	H52	1.081322
C32	C34	1.387230
C33	H53	1.081337
C33	C34	1.386726
C34	H54	1.080991

Solvation input


CPCM Dielectric	-0.04971842Eh
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	-2014.65253964	Eh
Nuclear Repulsion	3318.98599862	Eh
Electronic Energy	-5333.63853826	Eh
One Electron Energy	-9358.08873878	Eh
Two Electron Energy	4024.45020052	Eh
Potential Energy	-4022.30687939	Eh
Kinetic Energy	2007.65433975	Eh
Virial Ratio	2.00348576
Dispersion correction	-0.026140620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.92133	27.32216	2.40083
y	13.16706	-12.22153	0.94552
z	-7.49996	6.81594	-0.68402
μ [Debye]			6.78517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65253964	Eh
Final Single Point Energy	-2014.67868026
CPCM Dielectric	-0.04971842	Eh
Nuclear Repulsion	3318.98599862	Eh
Dispersion correction	-0.026140620	Eh

Report data

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