Flucycloxuron_E_CONF125_gas

Title:	Flucycloxuron_E_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344152
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_CONF125_gas
Cl	-7.716000	2.102306	3.180604
F	6.442741	1.800183	1.302358
F	6.574490	-2.450556	-0.626901
O	-3.965566	0.655425	-1.972797
O	2.094201	0.589623	1.551284
O	4.858160	-0.226358	-1.423062
N	-3.885192	-0.692601	-1.763798
N	2.301519	0.351021	-0.718704
N	4.123003	0.102704	0.708442
C	-4.362606	-2.544508	-0.400732
C	-3.448828	-3.431060	-1.182379
C	-3.057547	-3.022913	0.197332
C	-4.505118	-1.104051	-0.731971
C	-5.298382	-0.278435	0.206255
C	-5.153731	-0.486878	1.576822
C	-6.216282	0.678306	-0.225025
C	-5.884462	0.246373	2.496295
C	-6.966308	1.404685	0.684266
C	-6.790922	1.189836	2.042280
C	-2.942928	1.043126	-2.863106
C	-1.569716	0.869119	-2.275017
C	-1.324167	1.137863	-0.934042
C	-0.508559	0.437626	-3.057808
C	0.991820	0.544952	-1.172256
C	-0.066740	0.979210	-0.375414
C	0.756145	0.283034	-2.520548
C	2.741602	0.372574	0.556100
C	6.456529	-0.316269	0.310848
C	5.074804	-0.140174	-0.234678
C	7.110345	0.678743	1.023511
C	7.180416	-1.468397	0.030394
C	8.419934	0.557874	1.441665
C	8.488016	-1.636654	0.437817
C	9.101020	-0.610462	1.140339
H	-5.261982	-2.998595	0.001816
H	-2.914804	-2.991048	-2.012767
H	-3.771919	-4.451309	-1.341826
H	-3.101137	-3.755221	0.993655
H	-2.264058	-2.292392	0.297193
H	-4.450606	-1.226880	1.935649
H	-6.366266	0.852688	-1.280523
H	-5.751416	0.083515	3.556742
H	-7.682235	2.137018	0.337788
H	-3.022682	0.492791	-3.807008
H	-3.146265	2.095972	-3.073854
H	-2.132942	1.471026	-0.295405
H	-0.667513	0.204085	-4.103905
H	0.080586	1.191903	0.670376
H	1.565056	-0.063466	-3.153355
H	2.994844	0.123018	-1.422811
H	4.404440	0.126226	1.676724
H	8.891823	1.364419	1.984680
H	9.011783	-2.553203	0.205936
H	10.127432	-0.724546	1.460212

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	1.727470
F2	C30	1.334571
F3	C31	1.328089
O4	C20	1.410231
O4	N7	1.366497
O5	C27	1.206909
O6	C29	1.211040
N7	C13	1.272111
N8	C24	1.399511
N8	C27	1.348801
N8	H50	1.014126
N9	H51	1.008628
N9	C29	1.361760
N9	C27	1.415735
C10	H35	1.084950
C10	C13	1.484906
C10	C11	1.493967
C10	C12	1.513186
C11	H37	1.081998
C11	H36	1.080896
C11	C12	1.491069
C12	H38	1.082731
C12	H39	1.083170
C13	C14	1.480263
C14	C15	1.393853
C14	C16	1.394237
C15	H40	1.082009
C15	C17	1.384578
C16	C18	1.384549
C16	H41	1.080269
C17	H42	1.081098
C17	C19	1.384891
C18	C19	1.386046
C18	H43	1.081161
C20	H44	1.095527
C20	C21	1.503941
C20	H45	1.092815
C21	C22	1.389508
C21	C23	1.387444
C22	C25	1.385048
C22	H46	1.083038
C23	H47	1.083571
C23	C26	1.382759
C24	C25	1.394305
C24	C26	1.393569
C25	H48	1.077321
C26	H49	1.083902
C28	C29	1.495918
C28	C31	1.389268
C28	C30	1.387592
C30	C32	1.380031
C31	C33	1.379899
C32	H52	1.080768
C32	C34	1.385527
C33	H53	1.080816
C33	C34	1.386500
C34	H54	1.081136

Total SCF energy

	Value	Units
Total Energy	-2014.63090901	Eh
Nuclear Repulsion	3330.10690999	Eh
Electronic Energy	-5344.73781900	Eh
One Electron Energy	-9379.32715510	Eh
Two Electron Energy	4034.58933610	Eh
Potential Energy	-4022.34951213	Eh
Kinetic Energy	2007.71860312	Eh
Virial Ratio	2.00344287
Dispersion correction	-0.025825429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.98938	17.06740	2.07802
y	-12.72498	12.04255	-0.68243
z	-12.42225	12.58355	0.16130
μ [Debye]			5.57455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63090901	Eh
Final Single Point Energy	-2014.65673444
Nuclear Repulsion	3330.10690999	Eh
Dispersion correction	-0.025825429	Eh

Report data

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