Flucycloxuron_Z_CONF555_water

Title:	Flucycloxuron_Z_CONF555_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343654
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_CONF555_water
Cl	11.010107	0.211070	-0.247875
F	-7.802419	-2.380712	0.153344
F	-7.123224	2.207878	0.723477
O	3.067943	-0.491725	-0.238375
O	-3.773924	1.317176	-2.078730
O	-5.332335	-1.115551	0.879687
N	4.415639	-0.503310	-0.451355
N	-3.192233	-0.318291	-0.593250
N	-5.390467	0.430538	-0.791726
C	4.437569	0.490239	1.767556
C	4.980936	1.652567	2.536665
C	3.717040	1.810654	1.758086
C	5.075798	0.006965	0.516358
C	6.537322	0.072837	0.326120
C	7.087917	0.278868	-0.939322
C	7.399875	-0.089526	1.409528
C	8.459604	0.320839	-1.123217
C	8.774355	-0.056958	1.239190
C	9.293340	0.151128	-0.028836
C	2.401574	-1.181224	-1.294930
C	0.934001	-0.939591	-1.132763
C	0.170468	-1.711142	-0.260947
C	0.296910	0.080190	-1.826870
C	-1.818341	-0.457265	-0.819371
C	-1.181945	-1.476745	-0.105555
C	-1.061359	0.328842	-1.687041
C	-4.052322	0.515482	-1.206650
C	-7.406921	-0.090481	0.409931
C	-5.947331	-0.311319	0.204443
C	-8.288373	-1.165467	0.410671
C	-7.949558	1.159367	0.678937
C	-9.639413	-1.019088	0.639426
C	-9.291753	1.354460	0.924468
C	-10.131689	0.252006	0.897307
H	3.960561	-0.292067	2.350203
H	5.866446	2.149698	2.161488
H	4.922114	1.603373	3.615983
H	2.775676	1.872085	2.287979
H	3.760211	2.398322	0.849825
H	6.441405	0.426409	-1.793686
H	7.002928	-0.254434	2.402354
H	8.868950	0.493335	-2.109288
H	9.429447	-0.191772	2.088892
H	2.747556	-0.808028	-2.261992
H	2.627518	-2.250379	-1.243161
H	0.632825	-2.515138	0.298723
H	0.866863	0.699055	-2.509476
H	-1.757310	-2.096626	0.571771
H	-1.503278	1.127869	-2.257861
H	-3.587829	-0.938898	0.106040
H	-6.001512	1.032944	-1.329045
H	-10.292392	-1.880615	0.615817
H	-9.668974	2.345379	1.136892
H	-11.188402	0.384618	1.082874

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	1.731722
F2	C30	1.333862
F3	C31	1.335735
O4	N7	1.364470
O4	C20	1.426802
O5	C27	1.216858
O6	C29	1.216948
N7	C13	1.277755
N8	C24	1.399294
N8	H50	1.015212
N8	C27	1.345805
N9	H51	1.012413
N9	C27	1.403570
N9	C29	1.361177
C10	C12	1.504243
C10	C11	1.495922
C10	C13	1.485391
C10	H35	1.085825
C11	C12	1.492853
C11	H37	1.082039
C11	H36	1.082601
C12	H38	1.082001
C12	H39	1.082661
C13	C14	1.475324
C14	C16	1.394321
C14	C15	1.395330
C15	C17	1.384595
C15	H40	1.081519
C16	C18	1.385378
C16	H41	1.081880
C17	C19	1.386213
C17	H42	1.081506
C18	C19	1.385834
C18	H43	1.081348
C20	H44	1.092789
C20	C21	1.496147
C20	H45	1.093994
C21	C22	1.392242
C21	C23	1.388389
C22	C25	1.381343
C22	H46	1.083242
C23	H47	1.083416
C23	C26	1.387903
C24	C25	1.397810
C24	C26	1.394216
C25	H48	1.083544
C26	H49	1.076834
C28	C31	1.388863
C28	C29	1.490435
C28	C30	1.390163
C30	C32	1.378066
C31	C33	1.378345
C32	H52	1.081281
C32	C34	1.387270
C33	H53	1.081360
C33	C34	1.386231
C34	H54	1.081047

Solvation input


CPCM Dielectric	-0.04833591Eh
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	-2014.65255044	Eh
Nuclear Repulsion	3183.60060958	Eh
Electronic Energy	-5198.25316002	Eh
One Electron Energy	-9087.02213570	Eh
Two Electron Energy	3888.76897567	Eh
Potential Energy	-4022.29504684	Eh
Kinetic Energy	2007.64249641	Eh
Virial Ratio	2.00349168
Dispersion correction	-0.024005393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.81207	-17.06461	-3.25253
y	3.06422	-2.95933	0.10489
z	5.02271	-3.88902	1.13369
μ [Debye]			8.75915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65255044	Eh
Final Single Point Energy	-2014.67655583
CPCM Dielectric	-0.04833591	Eh
Nuclear Repulsion	3183.60060958	Eh
Dispersion correction	-0.024005393	Eh

Report data

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