Flucycloxuron_Z_CONF324_gas

Title:	Flucycloxuron_Z_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343814
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_CONF324_gas
Cl	5.744067	4.783772	0.041355
F	-7.120654	-0.678929	1.150027
F	-5.143036	2.055808	-2.074664
O	3.818695	-2.945213	0.228583
O	-2.865776	-0.328627	2.718535
O	-4.197176	-0.547118	-1.196545
N	4.056356	-1.620746	0.407289
N	-2.276146	-1.094769	0.639790
N	-4.270480	0.049493	1.001143
C	5.293574	-1.862755	-1.678763
C	6.719036	-1.715275	-2.123522
C	6.271829	-2.977937	-1.465879
C	4.774833	-1.101735	-0.508415
C	5.042267	0.343192	-0.366413
C	4.909771	0.979536	0.869186
C	5.391738	1.116012	-1.471079
C	5.124770	2.337901	0.999284
C	5.603804	2.480509	-1.354896
C	5.471607	3.085077	-0.117246
C	2.912487	-3.397867	1.214242
C	1.546462	-2.785719	1.082943
C	0.948214	-2.621488	-0.161822
C	0.839991	-2.375963	2.202304
C	-1.012614	-1.652015	0.862072
C	-0.307925	-2.060949	-0.271744
C	-0.428152	-1.820472	2.113573
C	-3.072193	-0.479364	1.538751
C	-6.080923	0.667080	-0.450757
C	-4.762531	-0.014810	-0.267403
C	-7.222233	0.297696	0.245965
C	-6.220195	1.671911	-1.399873
C	-8.449741	0.891088	0.033050
C	-7.425048	2.300989	-1.638005
C	-8.537259	1.898327	-0.914816
H	4.558338	-2.028498	-2.461400
H	7.360550	-1.050882	-1.558232
H	6.923399	-1.725181	-3.186362
H	6.157039	-3.870374	-2.066121
H	6.607291	-3.168711	-0.455320
H	4.633023	0.398528	1.737783
H	5.492942	0.655432	-2.444314
H	5.024285	2.815934	1.963810
H	5.867912	3.067672	-2.223358
H	2.872066	-4.479640	1.066671
H	3.312321	-3.215602	2.217302
H	1.470981	-2.920953	-1.061431
H	1.288225	-2.480533	3.183476
H	-0.747867	-1.929549	-1.253824
H	-0.938910	-1.511316	3.010245
H	-2.617109	-1.110723	-0.315432
H	-4.814627	0.529010	1.702300
H	-9.314079	0.565611	0.594488
H	-7.486315	3.088898	-2.375477
H	-9.489457	2.378071	-1.093522

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	1.727702
F2	C30	1.334707
F3	C31	1.327777
O4	N7	1.357436
O4	C20	1.413376
O5	C27	1.207154
O6	C29	1.210902
N7	C13	1.274400
N8	C24	1.398730
N8	H50	1.014376
N8	C27	1.349276
N9	H51	1.008788
N9	C29	1.362152
N9	C27	1.415840
C10	C13	1.489281
C10	C12	1.498644
C10	H35	1.086537
C10	C11	1.500501
C11	C12	1.492248
C11	H37	1.082354
C11	H36	1.082825
C12	H39	1.081739
C12	H38	1.081624
C13	C14	1.476313
C14	C16	1.392720
C14	C15	1.396135
C15	H40	1.081028
C15	C17	1.381414
C16	C18	1.385757
C16	H41	1.081463
C17	C19	1.387518
C17	H42	1.081168
C18	C19	1.383747
C18	H43	1.081083
C20	H45	1.095088
C20	C21	1.502661
C20	H44	1.092540
C21	C23	1.385630
C21	C22	1.390796
C22	H46	1.082710
C22	C25	1.379917
C23	C26	1.387310
C23	H47	1.083765
C24	C26	1.391484
C24	C25	1.396192
C25	H48	1.084111
C26	H49	1.077252
C28	C30	1.387247
C28	C29	1.495577
C28	C31	1.389210
C30	C32	1.379936
C31	C33	1.379897
C32	H52	1.080846
C32	C34	1.385871
C33	C34	1.386417
C33	H53	1.080934
C34	H54	1.081097

Total SCF energy

	Value	Units
Total Energy	-2014.63054321	Eh
Nuclear Repulsion	3300.82321041	Eh
Electronic Energy	-5315.45375362	Eh
One Electron Energy	-9320.80472679	Eh
Two Electron Energy	4005.35097318	Eh
Potential Energy	-4022.36145571	Eh
Kinetic Energy	2007.73091251	Eh
Virial Ratio	2.00343653
Dispersion correction	-0.024894505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18886	-29.70868	-1.51981
y	-22.75639	22.69519	-0.06120
z	-3.84273	3.03783	-0.80490
μ [Debye]			4.37414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63054321	Eh
Final Single Point Energy	-2014.65543771
Nuclear Repulsion	3300.82321041	Eh
Dispersion correction	-0.024894505	Eh

Report data

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