Flucycloxuron_E_CONF124_gas

Title:	Flucycloxuron_E_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344153
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_CONF124_gas
Cl	-5.551388	-5.591285	1.112654
F	5.920004	-0.415116	-1.713518
F	6.227937	1.824229	2.363830
O	-4.556966	0.823651	0.495219
O	2.531060	3.712796	0.163274
O	3.853235	-0.202331	0.532472
N	-4.492222	0.871979	-0.868670
N	1.778701	1.571822	0.483870
N	4.045586	2.051911	0.249425
C	-4.521191	-0.263934	-2.924926
C	-4.187200	0.978905	-3.683603
C	-3.149133	-0.080225	-3.534277
C	-4.655597	-0.249204	-1.446331
C	-4.896620	-1.550158	-0.783240
C	-4.182219	-2.666671	-1.213663
C	-5.828875	-1.713950	0.240011
C	-4.369968	-3.908602	-0.631173
C	-6.039057	-2.954513	0.817520
C	-5.301832	-4.045148	0.384258
C	-3.891831	1.947403	1.027393
C	-2.399882	1.867382	0.856603
C	-1.651088	2.997697	0.569255
C	-1.726359	0.658972	1.004175
C	0.394274	1.744169	0.596670
C	-0.270058	2.957490	0.443054
C	-0.353320	0.597902	0.874358
C	2.712675	2.526945	0.295005
C	6.026743	0.706944	0.327064
C	4.532502	0.787875	0.385013
C	6.664577	0.054168	-0.717371
C	6.825182	1.202228	1.345880
C	8.035299	-0.095892	-0.766517
C	8.198626	1.066703	1.344481
C	8.793511	0.412993	0.276705
H	-5.167768	-0.979883	-3.419831
H	-4.066556	1.890885	-3.117224
H	-4.655782	1.104229	-4.650283
H	-2.888740	-0.684734	-4.393435
H	-2.331976	0.113301	-2.851195
H	-3.456325	-2.564782	-2.009882
H	-6.413528	-0.873692	0.584801
H	-3.797784	-4.762532	-0.965848
H	-6.771796	-3.071726	1.603700
H	-4.277252	2.870186	0.581033
H	-4.159321	1.951555	2.086940
H	-2.152041	3.948807	0.430793
H	-2.276615	-0.249311	1.216189
H	0.270563	3.861762	0.219086
H	0.148127	-0.355844	0.993934
H	2.124455	0.622584	0.570044
H	4.706473	2.800094	0.104105
H	8.494419	-0.601383	-1.604469
H	8.784165	1.460343	2.163111
H	9.868215	0.298376	0.255912

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	1.727246
F2	C30	1.329257
F3	C31	1.334095
O4	N7	1.366280
O4	C20	1.410118
O5	C27	1.206888
O6	C29	1.209816
N7	C13	1.271784
N8	C24	1.399666
N8	C27	1.349162
N8	H50	1.013915
N9	C27	1.415764
N9	H51	1.008795
N9	C29	1.361344
C10	C11	1.493918
C10	C13	1.484764
C10	C12	1.512482
C10	H35	1.084240
C11	H36	1.080300
C11	H37	1.081548
C11	C12	1.490516
C12	H39	1.082497
C12	H38	1.082307
C13	C14	1.479954
C14	C15	1.393641
C14	C16	1.393905
C15	C17	1.384535
C15	H40	1.082251
C16	C18	1.384446
C16	H41	1.080154
C17	C19	1.384960
C17	H42	1.081017
C18	H43	1.081076
C18	C19	1.385894
C20	C21	1.503823
C20	H45	1.092798
C20	H44	1.095132
C21	C22	1.385956
C21	C23	1.391282
C22	H46	1.083852
C22	C25	1.387367
C23	C26	1.380514
C23	H47	1.082917
C24	C25	1.391791
C24	C26	1.396401
C25	H48	1.077098
C26	H49	1.084149
C28	C29	1.497553
C28	C30	1.387009
C28	C31	1.385928
C30	C32	1.379787
C31	C33	1.380115
C32	H52	1.080961
C32	C34	1.386420
C33	H53	1.080724
C33	C34	1.386135
C34	H54	1.080999

Total SCF energy

	Value	Units
Total Energy	-2014.63099806	Eh
Nuclear Repulsion	3335.73635275	Eh
Electronic Energy	-5350.36735081	Eh
One Electron Energy	-9390.40272765	Eh
Two Electron Energy	4040.03537685	Eh
Potential Energy	-4022.35988010	Eh
Kinetic Energy	2007.72888204	Eh
Virial Ratio	2.00343777
Dispersion correction	-0.025786899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69948	22.57910	1.87962
y	12.53489	-12.61053	-0.07564
z	-13.45102	13.03690	-0.41413
μ [Debye]			4.89598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63099806	Eh
Final Single Point Energy	-2014.65678496
Nuclear Repulsion	3335.73635275	Eh
Dispersion correction	-0.025786899	Eh

Report data

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