Flucycloxuron_Z_CONF352_water

Title:	Flucycloxuron_Z_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343664
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_CONF352_water
Cl	7.583046	4.254258	-0.805407
F	-7.050954	-1.552161	1.370719
F	-6.136156	2.592988	-0.557109
O	3.579811	-2.582699	0.136994
O	-3.276510	-0.530464	-2.698150
O	-4.457975	-0.140493	1.251428
N	4.133084	-1.394064	-0.246840
N	-2.515843	-0.723207	-0.550477
N	-4.683521	-0.023506	-1.015460
C	4.900874	-1.374211	2.066154
C	5.715639	-2.607417	2.335017
C	6.165839	-1.283898	2.859975
C	4.809094	-0.837070	0.683070
C	5.493880	0.415854	0.311678
C	5.956855	0.622877	-0.988290
C	5.683385	1.424577	1.255406
C	6.595496	1.799939	-1.339348
C	6.314117	2.610491	0.916252
C	6.770073	2.786015	-0.380474
C	2.683981	-3.056479	-0.852613
C	1.343983	-2.378377	-0.799417
C	0.710644	-2.136593	0.417730
C	0.675520	-2.024290	-1.962026
C	-1.230176	-1.251128	-0.717602
C	-0.551558	-1.579221	0.459434
C	-0.598079	-1.468113	-1.938990
C	-3.431523	-0.446127	-1.494198
C	-6.557907	0.501184	0.383837
C	-5.129533	0.090483	0.263464
C	-7.479467	-0.352556	0.971812
C	-7.018578	1.743610	-0.022084
C	-8.805970	-0.015931	1.132464
C	-8.332801	2.132863	0.128275
C	-9.221599	1.236742	0.704103
H	3.973085	-1.297994	2.625863
H	6.271647	-3.034412	1.510147
H	5.309139	-3.334996	3.025111
H	6.076713	-1.087482	3.920284
H	7.030391	-0.828017	2.394105
H	5.836887	-0.150849	-1.734321
H	5.331498	1.294987	2.270216
H	6.961141	1.938878	-2.347670
H	6.449533	3.384907	1.658701
H	3.125259	-2.965173	-1.848788
H	2.574747	-4.121780	-0.639054
H	1.198735	-2.392618	1.350022
H	1.150882	-2.185429	-2.922371
H	-1.027733	-1.406660	1.417597
H	-1.070464	-1.211130	-2.872411
H	-2.821487	-0.617186	0.412124
H	-5.349287	0.160942	-1.756488
H	-9.497235	-0.716783	1.580107
H	-8.652681	3.113831	-0.194870
H	-10.257628	1.520965	0.824536

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	1.731251
F2	C30	1.334842
F3	C31	1.336549
O4	N7	1.366123
O4	C20	1.416440
O5	C27	1.216816
O6	C29	1.216722
N7	C13	1.277484
N8	C27	1.343820
N8	H50	1.015509
N8	C24	1.399847
N9	C27	1.405453
N9	C29	1.359252
N9	H51	1.013108
C10	C13	1.486562
C10	C11	1.502307
C10	H35	1.086221
C10	C12	1.496143
C11	H36	1.082534
C11	C12	1.493306
C11	H37	1.082055
C12	H38	1.082025
C12	H39	1.082734
C13	C14	1.475358
C14	C16	1.394294
C14	C15	1.395393
C15	C17	1.384406
C15	H40	1.081483
C16	C18	1.385366
C16	H41	1.081877
C17	C19	1.386457
C17	H42	1.081533
C18	H43	1.081336
C18	C19	1.385714
C20	H44	1.093356
C20	C21	1.502746
C20	H45	1.091973
C21	C23	1.387040
C21	C22	1.393207
C22	H46	1.083028
C22	C25	1.380419
C23	C26	1.389935
C23	H47	1.083604
C24	C26	1.392271
C24	C25	1.397706
C25	H48	1.083788
C26	H49	1.077248
C28	C29	1.491113
C28	C30	1.387033
C28	C31	1.385861
C30	C32	1.377946
C31	C33	1.378879
C32	C34	1.387599
C32	H52	1.081400
C33	H53	1.081223
C33	C34	1.387290
C34	H54	1.081038

Solvation input


CPCM Dielectric	-0.04850581Eh
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	-2014.65178140	Eh
Nuclear Repulsion	3253.02055641	Eh
Electronic Energy	-5267.67233781	Eh
One Electron Energy	-9226.05340349	Eh
Two Electron Energy	3958.38106568	Eh
Potential Energy	-4022.30460469	Eh
Kinetic Energy	2007.65282330	Eh
Virial Ratio	2.00348614
Dispersion correction	-0.024715901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26449	-25.64049	-2.37600
y	-20.10238	19.91371	-0.18867
z	8.36760	-7.02616	1.34143
μ [Debye]			6.95191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6517814	Eh
Final Single Point Energy	-2014.6764973
CPCM Dielectric	-0.04850581	Eh
Nuclear Repulsion	3253.02055641	Eh
Dispersion correction	-0.024715901	Eh

Report data

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