Flucycloxuron_E_CONF71_gas

Title:	Flucycloxuron_E_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344072
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_CONF71_gas
Cl	-6.769354	1.280813	-5.413329
F	5.752809	2.075364	1.022667
F	6.876476	-2.278981	2.291758
O	-4.198917	-1.422116	-0.074862
O	2.693859	-0.263851	-1.295332
O	4.244356	-1.046783	2.462765
N	-4.154704	-0.302745	0.705477
N	2.137390	-1.113827	0.759261
N	4.289823	-0.364362	0.289513
C	-4.450623	2.018822	0.900630
C	-3.766366	2.054405	2.227639
C	-3.081277	2.644439	1.042403
C	-4.577574	0.752894	0.136268
C	-5.124712	0.848617	-1.235295
C	-6.069984	-0.050523	-1.726060
C	-4.710812	1.891316	-2.061367
C	-6.584438	0.086014	-3.003451
C	-5.203585	2.027448	-3.348362
C	-6.141217	1.120170	-3.812430
C	-3.410095	-2.428742	0.520744
C	-1.950527	-2.072304	0.558840
C	-1.330606	-1.469898	-0.529441
C	-1.181461	-2.335294	1.682663
C	0.778202	-1.414548	0.619833
C	0.014216	-1.139688	-0.514367
C	0.164055	-2.019078	1.714692
C	2.963239	-0.574590	-0.160680
C	6.256144	-0.119085	1.655686
C	4.831665	-0.555332	1.524308
C	6.659578	1.192380	1.446600
C	7.222526	-1.010566	2.105811
C	7.952468	1.618816	1.672943
C	8.529187	-0.630329	2.333475
C	8.881717	0.693143	2.119231
H	-5.272750	2.710298	0.752887
H	-3.388642	1.121267	2.620234
H	-4.170702	2.727712	2.971693
H	-3.003402	3.721280	0.964178
H	-2.244710	2.098612	0.624482
H	-6.426170	-0.859673	-1.105381
H	-3.981756	2.605203	-1.700793
H	-7.324737	-0.611416	-3.369899
H	-4.862324	2.833114	-3.983333
H	-3.770799	-2.656630	1.529834
H	-3.579655	-3.311724	-0.100136
H	-1.907911	-1.238815	-1.416401
H	-1.636528	-2.786908	2.556105
H	0.456768	-0.673201	-1.378863
H	0.740644	-2.233293	2.607189
H	2.554051	-1.318557	1.660996
H	4.873713	0.027794	-0.433582
H	8.217837	2.653575	1.508311
H	9.251369	-1.358904	2.673809
H	9.899622	1.008073	2.302205

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	1.727206
F2	C30	1.334770
F3	C31	1.327857
O4	N7	1.365238
O4	C20	1.410774
O5	C27	1.206880
O6	C29	1.211263
N7	C13	1.271688
N8	C24	1.399023
N8	H50	1.014222
N8	C27	1.348738
N9	H51	1.008752
N9	C27	1.416579
N9	C29	1.361903
C10	H35	1.084371
C10	C11	1.493461
C10	C12	1.512152
C10	C13	1.484230
C11	H36	1.080534
C11	H37	1.081872
C11	C12	1.490728
C12	H38	1.082483
C12	H39	1.082788
C13	C14	1.479766
C14	C15	1.393859
C14	C16	1.393172
C15	C17	1.383847
C15	H40	1.080201
C16	H41	1.082207
C16	C18	1.384815
C17	C19	1.385774
C17	H42	1.081081
C18	C19	1.384798
C18	H43	1.081085
C20	H45	1.092657
C20	H44	1.095583
C20	C21	1.502943
C21	C23	1.386941
C21	C22	1.389802
C22	C25	1.384851
C22	H46	1.083226
C23	H47	1.083486
C23	C26	1.382545
C24	C25	1.394859
C24	C26	1.393323
C25	H48	1.077412
C26	H49	1.083925
C28	C29	1.495564
C28	C30	1.387954
C28	C31	1.389692
C30	C32	1.380088
C31	C33	1.379773
C32	H52	1.080856
C32	C34	1.385477
C33	C34	1.386274
C33	H53	1.080831
C34	H54	1.081106

Total SCF energy

	Value	Units
Total Energy	-2014.63101737	Eh
Nuclear Repulsion	3324.35760143	Eh
Electronic Energy	-5338.98861881	Eh
One Electron Energy	-9367.81968388	Eh
Two Electron Energy	4028.83106507	Eh
Potential Energy	-4022.36403921	Eh
Kinetic Energy	2007.73302184	Eh
Virial Ratio	2.00343571
Dispersion correction	-0.025651184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81820	19.77826	1.96006
y	2.89476	-2.36085	0.53390
z	13.15746	-12.20793	0.94953
μ [Debye]			5.69981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63101737	Eh
Final Single Point Energy	-2014.65666856
Nuclear Repulsion	3324.35760143	Eh
Dispersion correction	-0.025651184	Eh

Report data

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