Flucycloxuron_E_CONF99_gas

Title:	Flucycloxuron_E_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344063
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_CONF99_gas
Cl	-6.166066	-0.343741	-5.770991
F	5.646427	-2.083537	0.692503
F	6.549278	2.045401	2.660778
O	-4.445620	1.122987	0.367868
O	2.464826	0.839152	-1.120232
O	3.988821	0.468542	2.713363
N	-4.275016	-0.158928	0.810545
N	1.875190	0.953474	1.093103
N	4.056478	0.491527	0.435191
C	-4.197881	-2.455930	0.336832
C	-2.752804	-2.892589	0.433324
C	-3.585868	-2.765964	1.663312
C	-4.481921	-1.055784	-0.067110
C	-4.906172	-0.837566	-1.467636
C	-5.928137	0.044884	-1.814155
C	-4.287232	-1.565655	-2.482383
C	-6.322296	0.192399	-3.132845
C	-4.659927	-1.413025	-3.806895
C	-5.680907	-0.532847	-4.124251
C	-3.733051	1.991797	1.223851
C	-2.251386	1.745962	1.168894
C	-1.499245	1.621555	2.327532
C	-1.599517	1.603967	-0.050240
C	0.504511	1.226989	1.044542
C	-0.140048	1.374131	2.271156
C	-0.241232	1.346810	-0.128169
C	2.721151	0.777014	0.057467
C	6.053854	-0.003928	1.668287
C	4.596771	0.336217	1.675033
C	6.526783	-1.221416	1.204394
C	6.981682	0.869849	2.216186
C	7.860708	-1.570664	1.265175
C	8.326231	0.568395	2.287790
C	8.753963	-0.660933	1.809603
H	-4.887914	-3.186964	-0.070356
H	-1.998088	-2.135735	0.258727
H	-2.494620	-3.880694	0.074339
H	-3.912146	-3.672902	2.154618
H	-3.388382	-1.937162	2.327791
H	-6.439903	0.612997	-1.051221
H	-3.491631	-2.257082	-2.237837
H	-7.123940	0.871082	-3.388809
H	-4.161885	-1.975297	-4.584423
H	-3.980681	2.994266	0.867522
H	-4.094819	1.902233	2.254059
H	-1.979032	1.707239	3.295079
H	-2.163393	1.679789	-0.972056
H	0.423002	1.278372	3.192437
H	0.225967	1.239280	-1.093010
H	2.285229	0.869383	2.017124
H	4.662135	0.382393	-0.364290
H	8.187113	-2.533627	0.898626
H	9.019185	1.281866	2.710903
H	9.803467	-0.914776	1.863324

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	1.727105
F2	C30	1.334283
F3	C31	1.329119
O4	N7	1.366885
O4	C20	1.412548
O5	C27	1.206871
O6	C29	1.210472
N7	C13	1.271786
N8	C24	1.398546
N8	H50	1.014405
N8	C27	1.348825
N9	C27	1.416784
N9	H51	1.008911
N9	C29	1.361340
C10	C12	1.493396
C10	C11	1.512689
C10	H35	1.084601
C10	C13	1.484674
C11	H37	1.082534
C11	H36	1.083009
C11	C12	1.490939
C12	H39	1.080484
C12	H38	1.081839
C13	C14	1.479554
C14	C15	1.393989
C14	C16	1.393884
C15	H40	1.080151
C15	C17	1.384220
C16	H41	1.082061
C16	C18	1.384388
C17	H42	1.081093
C17	C19	1.385730
C18	H43	1.081085
C18	C19	1.384857
C20	H44	1.092353
C20	C21	1.502926
C20	H45	1.095548
C21	C23	1.389742
C21	C22	1.386952
C22	H46	1.083367
C22	C25	1.382683
C23	C26	1.384609
C23	H47	1.083259
C24	C26	1.394898
C24	C25	1.393445
C25	H48	1.083953
C26	H49	1.077384
C28	C29	1.496274
C28	C30	1.386050
C28	C31	1.387279
C30	C32	1.380226
C31	C33	1.379788
C32	C34	1.386332
C32	H52	1.080831
C33	C34	1.386674
C33	H53	1.080856
C34	H54	1.081102

Total SCF energy

	Value	Units
Total Energy	-2014.63042740	Eh
Nuclear Repulsion	3350.75965057	Eh
Electronic Energy	-5365.39007797	Eh
One Electron Energy	-9420.57557053	Eh
Two Electron Energy	4055.18549255	Eh
Potential Energy	-4022.36760433	Eh
Kinetic Energy	2007.73717693	Eh
Virial Ratio	2.00343334
Dispersion correction	-0.026186369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.71185	19.74318	2.03133
y	-6.56104	5.93591	-0.62513
z	12.37856	-11.66057	0.71799
μ [Debye]			5.70214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6304274	Eh
Final Single Point Energy	-2014.65661377
Nuclear Repulsion	3350.75965057	Eh
Dispersion correction	-0.026186369	Eh

Report data

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