Flucycloxuron_E_CONF30_gas

Title:	Flucycloxuron_E_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344122
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_CONF30_gas
Cl	-7.474823	-5.188835	0.214715
F	6.450826	-1.458134	0.671835
F	6.791057	3.195918	0.866647
O	-4.038605	0.402377	0.598802
O	2.727300	2.635390	-1.117821
O	4.522760	0.391786	1.864848
N	-3.863657	0.567170	-0.739159
N	2.254518	1.404239	0.757039
N	4.433477	1.650865	-0.031493
C	-4.308732	-0.135596	-2.935852
C	-5.097758	0.978415	-3.584657
C	-3.609809	1.047744	-3.519886
C	-4.396977	-0.330933	-1.464755
C	-5.141665	-1.522461	-0.999012
C	-4.707558	-2.326612	0.054063
C	-6.308891	-1.884154	-1.669801
C	-5.417467	-3.456741	0.422468
C	-7.036928	-3.001677	-1.299283
C	-6.583098	-3.784935	-0.251552
C	-3.425193	1.480646	1.288364
C	-1.931593	1.497791	1.152113
C	-1.125801	0.715408	1.971330
C	-1.310659	2.265461	0.176276
C	0.859692	1.480407	0.832721
C	0.247328	0.706395	1.819798
C	0.064244	2.271678	0.006440
C	3.057430	1.947200	-0.183136
C	6.560898	0.871960	0.771188
C	5.075441	0.944475	0.940415
C	7.197772	-0.360287	0.690012
C	7.371731	1.998050	0.773731
C	8.569520	-0.479057	0.598927
C	8.747703	1.926184	0.695920
C	9.337049	0.675323	0.607029
H	-4.248051	-1.061130	-3.497485
H	-5.661797	1.626427	-2.926088
H	-5.572028	0.781390	-4.537633
H	-3.050090	0.887417	-4.431622
H	-3.157700	1.747867	-2.832242
H	-3.798275	-2.085714	0.584822
H	-6.664799	-1.277161	-2.492127
H	-5.065872	-4.079878	1.232978
H	-7.946724	-3.261771	-1.822165
H	-3.851525	2.429630	0.947989
H	-3.719914	1.337792	2.329382
H	-1.573350	0.102542	2.744878
H	-1.916417	2.879115	-0.478484
H	0.852326	0.089060	2.473889
H	0.503668	2.883909	-0.763050
H	2.716199	0.842088	1.463441
H	4.986649	2.056444	-0.771243
H	9.022652	-1.457515	0.524322
H	9.338630	2.831035	0.710570
H	10.413434	0.598170	0.542367

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	1.727285
F2	C30	1.327978
F3	C31	1.334430
O4	N7	1.359376
O4	C20	1.419308
O5	C27	1.206742
O6	C29	1.210577
N7	C13	1.271813
N8	C24	1.398953
N8	C27	1.350335
N8	H50	1.013986
N9	C27	1.415738
N9	H51	1.008823
N9	C29	1.362244
C10	C12	1.493279
C10	C11	1.511466
C10	C13	1.486630
C10	H35	1.084309
C11	C12	1.490971
C11	H36	1.082484
C11	H37	1.082550
C12	H39	1.080476
C12	H38	1.081782
C13	C14	1.480276
C14	C15	1.394301
C14	C16	1.393986
C15	H40	1.080061
C15	C17	1.384516
C16	C18	1.384261
C16	H41	1.082280
C17	H42	1.081131
C17	C19	1.385897
C18	H43	1.081103
C18	C19	1.384628
C20	C21	1.499900
C20	H45	1.091323
C20	H44	1.094616
C21	C23	1.388213
C21	C22	1.390158
C22	H46	1.083643
C22	C25	1.381494
C23	C26	1.385367
C23	H47	1.082693
C24	C26	1.393409
C24	C25	1.395853
C25	H48	1.083956
C26	H49	1.077049
C28	C29	1.496823
C28	C30	1.389471
C28	C31	1.387637
C30	C32	1.379890
C31	C33	1.380043
C32	H52	1.080868
C32	C34	1.386275
C33	H53	1.080817
C33	C34	1.385599
C34	H54	1.081082

Total SCF energy

	Value	Units
Total Energy	-2014.63068040	Eh
Nuclear Repulsion	3276.43267222	Eh
Electronic Energy	-5291.06335262	Eh
One Electron Energy	-9271.91827249	Eh
Two Electron Energy	3980.85491987	Eh
Potential Energy	-4022.35170431	Eh
Kinetic Energy	2007.72102391	Eh
Virial Ratio	2.00344154
Dispersion correction	-0.024957147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.04821	22.11159	2.06337
y	12.64903	-12.50519	0.14384
z	-12.32717	12.04941	-0.27776
μ [Debye]			5.30460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6306804	Eh
Final Single Point Energy	-2014.65563755
Nuclear Repulsion	3276.43267222	Eh
Dispersion correction	-0.024957147	Eh

Report data

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