Flucycloxuron_E_CONF123_gas

Title:	Flucycloxuron_E_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344154
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_CONF123_gas
Cl	-4.773635	-2.610528	-5.704544
F	5.655396	-2.045258	1.176132
F	6.285782	2.574526	1.289997
O	-4.462189	1.293434	-0.471725
O	2.186408	2.146206	3.217330
O	3.876343	0.052403	0.065862
N	-4.643246	0.329986	0.480990
N	1.687167	1.192654	1.193151
N	3.830925	1.098310	2.090664
C	-4.926292	-1.938945	1.018831
C	-3.691978	-2.380313	1.773178
C	-4.794384	-1.670021	2.482398
C	-4.800744	-0.845772	0.021289
C	-4.803153	-1.239428	-1.405496
C	-5.508526	-0.538532	-2.382402
C	-4.096435	-2.377664	-1.789020
C	-5.508873	-0.962426	-3.700419
C	-4.073605	-2.800421	-3.107129
C	-4.784350	-2.087839	-4.058375
C	-3.786033	2.387845	0.107489
C	-2.352991	2.067530	0.431104
C	-1.756199	2.532035	1.592093
C	-1.581657	1.303135	-0.438730
C	0.338098	1.515622	1.012043
C	-0.426133	2.274283	1.893532
C	-0.259940	1.029832	-0.152478
C	2.488547	1.531115	2.223754
C	5.916759	0.270637	1.234923
C	4.443029	0.458108	1.056021
C	6.473599	-1.000940	1.233858
C	6.794389	1.341597	1.309528
C	7.834590	-1.212189	1.319803
C	8.162534	1.178720	1.388166
C	8.672017	-0.109889	1.393298
H	-5.609757	-2.728174	0.725424
H	-2.779020	-1.828827	1.587072
H	-3.553138	-3.439655	1.946940
H	-5.428160	-2.242727	3.146063
H	-4.625765	-0.647787	2.789508
H	-6.082833	0.337095	-2.117949
H	-3.543360	-2.939836	-1.048290
H	-6.069941	-0.417680	-4.446796
H	-3.509482	-3.677650	-3.390820
H	-3.845500	3.178945	-0.644027
H	-4.311779	2.735701	1.003120
H	-2.340271	3.112268	2.296785
H	-2.016008	0.907859	-1.348249
H	-0.002976	2.655017	2.808035
H	0.320108	0.431443	-0.845761
H	2.125546	0.661123	0.448908
H	4.393379	1.367029	2.883884
H	8.226031	-2.219494	1.326790
H	8.809204	2.043124	1.437126
H	9.741055	-0.258408	1.455092

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	1.727192
F2	C30	1.327926
F3	C31	1.333858
O4	C20	1.410819
O4	N7	1.366997
O5	C27	1.206987
O6	C29	1.210845
N7	C13	1.272218
N8	C24	1.398962
N8	C27	1.348669
N8	H50	1.014199
N9	C29	1.361990
N9	C27	1.416690
N9	H51	1.008842
C10	H35	1.084479
C10	C11	1.512407
C10	C12	1.493904
C10	C13	1.485220
C11	H36	1.082712
C11	H37	1.082439
C11	C12	1.490908
C12	H38	1.081719
C12	H39	1.080607
C13	C14	1.480097
C14	C15	1.393970
C14	C16	1.393600
C15	C17	1.384505
C15	H40	1.080040
C16	C18	1.384433
C16	H41	1.081947
C17	H42	1.081029
C17	C19	1.385504
C18	H43	1.080854
C18	C19	1.384847
C20	C21	1.503641
C20	H45	1.095248
C20	H44	1.092773
C21	C22	1.385576
C21	C23	1.391354
C22	C25	1.387940
C22	H46	1.083698
C23	H47	1.082649
C23	C26	1.379699
C24	C25	1.391632
C24	C26	1.396335
C25	H48	1.077189
C26	H49	1.084051
C28	C30	1.388157
C28	C29	1.496339
C28	C31	1.386635
C30	C32	1.379967
C31	C33	1.380048
C32	H52	1.080712
C32	C34	1.386272
C33	H53	1.080636
C33	C34	1.385681
C34	H54	1.081073

Total SCF energy

	Value	Units
Total Energy	-2014.63092096	Eh
Nuclear Repulsion	3342.97424111	Eh
Electronic Energy	-5357.60516207	Eh
One Electron Energy	-9404.90611673	Eh
Two Electron Energy	4047.30095466	Eh
Potential Energy	-4022.36310516	Eh
Kinetic Energy	2007.73218420	Eh
Virial Ratio	2.00343608
Dispersion correction	-0.025921944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57906	25.43127	1.85222
y	0.55777	-1.02324	-0.46547
z	14.63563	-14.17975	0.45589
μ [Debye]			4.99073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63092096	Eh
Final Single Point Energy	-2014.6568429
Nuclear Repulsion	3342.97424111	Eh
Dispersion correction	-0.025921944	Eh

Report data

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