Flucycloxuron_E_CONF48_gas

Title:	Flucycloxuron_E_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344078
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_CONF48_gas
Cl	-8.019712	-2.300572	3.145299
F	7.174007	1.932734	-1.541091
F	6.122591	-1.129911	1.817196
O	-3.962204	1.060638	-0.727142
O	2.745996	1.956626	2.189468
O	4.632678	0.437950	-1.171808
N	-3.677266	0.056845	-1.600356
N	2.364993	1.310512	0.023191
N	4.486430	1.210636	0.968023
C	-4.105995	-2.133609	-2.348257
C	-4.725427	-2.023516	-3.722286
C	-3.244675	-1.962646	-3.556627
C	-4.292388	-1.031989	-1.368958
C	-5.207239	-1.298815	-0.235840
C	-6.406826	-1.963693	-0.477957
C	-4.892031	-0.955034	1.077801
C	-7.281368	-2.266979	0.552081
C	-5.748908	-1.269588	2.117934
C	-6.943907	-1.917903	1.848664
C	-3.168088	2.195090	-1.032275
C	-1.712737	1.991711	-0.732408
C	-1.199750	2.218403	0.537890
C	-0.840554	1.530249	-1.711472
C	0.999929	1.554514	-0.151073
C	0.136992	2.011039	0.842906
C	0.493205	1.315683	-1.429372
C	3.114562	1.528270	1.123436
C	6.597148	0.418455	0.137342
C	5.143421	0.680392	-0.101104
C	7.565476	1.032950	-0.645160
C	7.036145	-0.510475	1.068596
C	8.910677	0.758726	-0.504110
C	8.369451	-0.822944	1.238225
C	9.301273	-0.176953	0.441757
H	-4.124859	-3.121476	-1.901459
H	-5.243701	-1.102101	-3.954852
H	-5.168362	-2.911290	-4.155133
H	-2.658763	-2.817213	-3.867750
H	-2.754210	-1.008909	-3.688625
H	-6.670441	-2.242934	-1.489965
H	-3.961715	-0.453048	1.300457
H	-8.215006	-2.772234	0.347802
H	-5.489210	-1.009887	3.134735
H	-3.308780	2.476224	-2.080855
H	-3.583394	2.992541	-0.413889
H	-1.856776	2.575524	1.322434
H	-1.210431	1.332873	-2.709268
H	0.495600	2.207547	1.839793
H	1.153013	0.959402	-2.212080
H	2.863020	0.952978	-0.785091
H	5.014994	1.398103	1.806694
H	9.633859	1.267156	-1.125922
H	8.664148	-1.560066	1.971663
H	10.350832	-0.407897	0.559321

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	1.727731
F2	C30	1.328741
F3	C31	1.333673
O4	N7	1.360622
O4	C20	1.417994
O5	C27	1.206546
O6	C29	1.210803
N7	C13	1.271802
N8	C24	1.397607
N8	C27	1.349004
N8	H50	1.014486
N9	C27	1.416710
N9	H51	1.008907
N9	C29	1.362288
C10	C12	1.493740
C10	C11	1.511215
C10	H35	1.084373
C10	C13	1.485710
C11	H37	1.082447
C11	C12	1.491233
C11	H36	1.082451
C12	H38	1.081839
C12	H39	1.080552
C13	C14	1.480576
C14	C15	1.392728
C14	C16	1.393985
C15	H40	1.082418
C15	C17	1.384841
C16	C18	1.383857
C16	H41	1.080303
C17	C19	1.384508
C17	H42	1.081061
C18	H43	1.081098
C18	C19	1.385944
C20	C21	1.499777
C20	H44	1.094692
C20	H45	1.091242
C21	C22	1.388597
C21	C23	1.390042
C22	C25	1.386692
C22	H46	1.083849
C23	H47	1.082295
C23	C26	1.380048
C24	C26	1.395657
C24	C25	1.393223
C25	H48	1.077497
C26	H49	1.083935
C28	C31	1.386673
C28	C29	1.496259
C28	C30	1.388370
C30	C32	1.380094
C31	C33	1.379897
C32	C34	1.386624
C32	H52	1.080807
C33	H53	1.080799
C33	C34	1.385625
C34	H54	1.081078

Total SCF energy

	Value	Units
Total Energy	-2014.63094013	Eh
Nuclear Repulsion	3282.55817483	Eh
Electronic Energy	-5297.18911495	Eh
One Electron Energy	-9284.10434997	Eh
Two Electron Energy	3986.91523502	Eh
Potential Energy	-4022.36376381	Eh
Kinetic Energy	2007.73282369	Eh
Virial Ratio	2.00343577
Dispersion correction	-0.025051138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.40292	19.54009	2.13718
y	-0.91300	0.47840	-0.43460
z	-19.97707	19.45959	-0.51748
μ [Debye]			5.69736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63094013	Eh
Final Single Point Energy	-2014.65599126
Nuclear Repulsion	3282.55817483	Eh
Dispersion correction	-0.025051138	Eh

Report data

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