Flucycloxuron_E_CONF97_gas

Title:	Flucycloxuron_E_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344065
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_CONF97_gas
Cl	-5.992379	-2.690733	-5.560536
F	5.654675	-1.813590	1.965528
F	6.747896	2.530613	0.672840
O	-4.221390	1.132123	-0.568013
O	2.507708	2.824017	2.740534
O	4.140876	0.055124	0.121418
N	-4.344033	0.203116	0.424488
N	1.985293	1.494643	0.948000
N	4.127840	1.534970	1.856071
C	-4.779089	-2.019204	1.053177
C	-3.494274	-2.599434	1.600750
C	-4.372327	-1.762016	2.467236
C	-4.708488	-0.948730	0.026052
C	-5.022453	-1.338493	-1.367192
C	-4.531689	-2.546102	-1.860007
C	-5.829202	-0.562734	-2.198344
C	-4.815089	-2.965121	-3.149113
C	-6.135165	-0.979904	-3.481836
C	-5.619528	-2.176212	-3.954539
C	-3.577667	2.278950	-0.060094
C	-2.120660	2.057651	0.238147
C	-1.506106	2.716038	1.291975
C	-1.339442	1.223351	-0.554273
C	0.619164	1.736816	0.765276
C	-0.153022	2.576275	1.563190
C	0.006846	1.063373	-0.293244
C	2.796126	2.016690	1.890979
C	6.153771	0.371310	1.322355
C	4.709618	0.629031	1.022210
C	6.575149	-0.877650	1.755196
C	7.131746	1.330732	1.112280
C	7.902787	-1.165792	1.996755
C	8.472233	1.085568	1.331118
C	8.845531	-0.172522	1.777608
H	-5.586564	-2.726153	0.896797
H	-2.567435	-2.160451	1.253811
H	-3.451771	-3.667187	1.773495
H	-4.945751	-2.253133	3.241910
H	-4.037896	-0.764959	2.715572
H	-3.908668	-3.168586	-1.230860
H	-6.242169	0.369391	-1.841756
H	-4.415900	-3.898082	-3.522010
H	-6.770921	-0.375411	-4.113673
H	-3.695889	3.029114	-0.846246
H	-4.095393	2.648165	0.831526
H	-2.094314	3.361192	1.934410
H	-1.783228	0.685160	-1.382268
H	0.282389	3.109272	2.391899
H	0.594210	0.404446	-0.922716
H	2.412101	0.822695	0.319765
H	4.693751	1.937303	2.588066
H	8.187873	-2.147983	2.347193
H	9.202613	1.861621	1.149764
H	9.890375	-0.383815	1.957529

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	1.727129
F2	C30	1.329472
F3	C31	1.334227
O4	C20	1.409813
O4	N7	1.364974
O5	C27	1.206941
O6	C29	1.210067
N7	C13	1.272135
N8	C24	1.399409
N8	C27	1.348774
N8	H50	1.014080
N9	C27	1.416593
N9	H51	1.008932
N9	C29	1.361806
C10	H35	1.084549
C10	C11	1.512367
C10	C12	1.493708
C10	C13	1.485222
C11	H36	1.082637
C11	H37	1.082471
C11	C12	1.490988
C12	H38	1.081726
C12	H39	1.080573
C13	C14	1.480411
C14	C16	1.394080
C14	C15	1.393569
C15	H40	1.082343
C15	C17	1.384806
C16	C18	1.383834
C16	H41	1.080071
C17	C19	1.384995
C17	H42	1.081120
C18	H43	1.081118
C18	C19	1.385815
C20	C21	1.503592
C20	H45	1.095147
C20	H44	1.093050
C21	C23	1.390787
C21	C22	1.386255
C22	C25	1.387057
C22	H46	1.083944
C23	H47	1.082669
C23	C26	1.380659
C24	C25	1.391988
C24	C26	1.396038
C25	H48	1.077231
C26	H49	1.084166
C28	C29	1.497359
C28	C30	1.387376
C28	C31	1.386022
C30	C32	1.379855
C31	C33	1.380181
C32	H52	1.081101
C32	C34	1.386859
C33	C34	1.386180
C33	H53	1.081019
C34	H54	1.081071

Total SCF energy

	Value	Units
Total Energy	-2014.63153725	Eh
Nuclear Repulsion	3304.72167248	Eh
Electronic Energy	-5319.35320974	Eh
One Electron Energy	-9328.39331610	Eh
Two Electron Energy	4009.04010637	Eh
Potential Energy	-4022.34943647	Eh
Kinetic Energy	2007.71789922	Eh
Virial Ratio	2.00344353
Dispersion correction	-0.025255536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.94954	22.72649	1.77695
y	-0.47531	-0.06098	-0.53629
z	14.14806	-13.50303	0.64503
μ [Debye]			4.99463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63153725	Eh
Final Single Point Energy	-2014.65679279
Nuclear Repulsion	3304.72167248	Eh
Dispersion correction	-0.025255536	Eh

Report data

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