Flucycloxuron_Z_CONF411_water

Title:	Flucycloxuron_Z_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343659
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_CONF411_water
Cl	11.028531	-0.292336	0.077269
F	-7.644576	-2.058739	-0.693106
F	-7.142344	1.923299	1.676892
O	3.095479	0.174655	-0.500346
O	-4.134699	0.330034	-2.824083
O	-5.107836	-0.233432	1.162235
N	4.435728	-0.047400	-0.590587
N	-3.209141	-0.057924	-0.770686
N	-5.511414	0.122035	-1.054452
C	4.461965	1.140662	1.538500
C	3.603895	0.383866	2.512315
C	4.926938	0.925447	2.945036
C	5.090530	0.415400	0.403796
C	6.552086	0.215993	0.348828
C	7.107813	-0.879897	-0.312876
C	7.411840	1.144566	0.933362
C	8.479659	-1.042796	-0.397118
C	8.787467	0.998349	0.850085
C	9.311116	-0.096728	0.182948
C	2.425256	-0.457783	-1.582169
C	0.948891	-0.307604	-1.373648
C	0.358802	-0.531293	-0.130904
C	0.119450	0.017467	-2.437518
C	-1.839603	-0.120015	-1.052623
C	-1.009709	-0.433862	0.027404
C	-1.259776	0.107151	-2.298267
C	-4.227579	0.140141	-1.625484
C	-7.357168	-0.055600	0.466326
C	-5.882935	-0.073106	0.238286
C	-8.193230	-1.060046	0.005327
C	-7.936538	0.950845	1.223563
C	-9.548082	-1.072784	0.261437
C	-9.285808	0.987195	1.501105
C	-10.084430	-0.036481	1.011522
H	4.117952	2.141013	1.293039
H	3.519107	-0.687939	2.384236
H	2.700341	0.865506	2.862328
H	4.947300	1.785193	3.601672
H	5.727923	0.216603	3.113847
H	6.466144	-1.627069	-0.759799
H	7.013266	2.005485	1.453336
H	8.892102	-1.903221	-0.906263
H	9.437943	1.734830	1.301743
H	2.721504	-0.009928	-2.535470
H	2.698704	-1.517429	-1.615715
H	0.961784	-0.790141	0.730554
H	0.551781	0.207302	-3.412615
H	-1.444785	-0.611154	1.004032
H	-1.851336	0.362283	-3.161464
H	-3.464569	-0.200507	0.202090
H	-6.249083	0.283114	-1.730037
H	-10.168059	-1.876106	-0.112485
H	-9.702650	1.795056	2.086737
H	-11.144612	-0.027692	1.222454

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	1.731746
F2	C30	1.336495
F3	C31	1.334885
O4	N7	1.361514
O4	C20	1.421097
O5	C27	1.217097
O6	C29	1.216620
N7	C13	1.277399
N8	C24	1.399635
N8	H50	1.015808
N8	C27	1.344294
N9	C27	1.405218
N9	H51	1.013172
N9	C29	1.359147
C10	C12	1.496951
C10	C11	1.502445
C10	C13	1.486153
C10	H35	1.085955
C11	C12	1.493653
C11	H37	1.082079
C11	H36	1.082755
C12	H38	1.082011
C12	H39	1.082836
C13	C14	1.476120
C14	C16	1.393953
C14	C15	1.395586
C15	C17	1.384050
C15	H40	1.081548
C16	C18	1.385880
C16	H41	1.081858
C17	C19	1.386666
C17	H42	1.081512
C18	H43	1.081443
C18	C19	1.385090
C20	C21	1.498562
C20	H44	1.094130
C20	H45	1.094874
C21	C22	1.393791
C21	C23	1.387611
C22	C25	1.381078
C22	H46	1.082912
C23	C26	1.389136
C23	H47	1.083403
C24	C25	1.397742
C24	C26	1.392635
C25	H48	1.083755
C26	H49	1.077100
C28	C29	1.491869
C28	C30	1.385796
C28	C31	1.386365
C30	C32	1.378905
C31	C33	1.377999
C32	C34	1.387163
C32	H52	1.081441
C33	C34	1.387588
C33	H53	1.081370
C34	H54	1.080997

Solvation input


CPCM Dielectric	-0.04736095Eh
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	-2014.65145282	Eh
Nuclear Repulsion	3183.49067423	Eh
Electronic Energy	-5198.14212705	Eh
One Electron Energy	-9086.53489662	Eh
Two Electron Energy	3888.39276958	Eh
Potential Energy	-4022.29353928	Eh
Kinetic Energy	2007.64208646	Eh
Virial Ratio	2.00349134
Dispersion correction	-0.024472289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44071	-16.45688	-3.01618
y	2.24638	-2.12200	0.12439
z	5.56039	-4.26230	1.29809
μ [Debye]			8.35236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65145282	Eh
Final Single Point Energy	-2014.67592511
CPCM Dielectric	-0.04736095	Eh
Nuclear Repulsion	3183.49067423	Eh
Dispersion correction	-0.024472289	Eh

Report data

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