Flucycloxuron_E_CONF82_gas

Title:	Flucycloxuron_E_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344069
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_CONF82_gas
Cl	-7.379314	-3.368657	2.488440
F	7.082982	2.379482	-0.480037
F	6.083892	-1.706160	1.541093
O	-3.987779	1.285404	-0.597355
O	2.543078	1.135157	2.714155
O	4.632654	0.709033	-0.837822
N	-3.696786	0.579247	-1.724004
N	2.287703	1.200388	0.437194
N	4.351470	0.771325	1.423166
C	-4.018264	-1.355602	-3.020298
C	-4.826156	-0.981940	-4.241447
C	-3.353336	-0.746896	-4.210617
C	-4.199900	-0.588730	-1.761206
C	-4.976992	-1.245719	-0.685793
C	-4.583023	-1.206634	0.651464
C	-6.118462	-1.971619	-1.018918
C	-5.312418	-1.865117	1.625384
C	-6.866537	-2.620370	-0.050600
C	-6.458068	-2.560661	1.270768
C	-3.187551	2.455228	-0.552922
C	-1.745328	2.157165	-0.266436
C	-0.844773	1.924410	-1.300034
C	-1.276955	2.053608	1.036774
C	0.933926	1.512491	0.278908
C	0.472912	1.609748	-1.034991
C	0.041792	1.737070	1.325397
C	2.972960	1.049876	1.589904
C	6.533156	0.342986	0.513932
C	5.080204	0.618752	0.283316
C	7.493329	1.236255	0.059040
C	6.987396	-0.830422	1.096194
C	8.845669	0.989835	0.175275
C	8.330203	-1.124010	1.223090
C	9.252869	-0.201545	0.755766
H	-3.863265	-2.417973	-2.866401
H	-5.474782	-0.119223	-4.158612
H	-5.216550	-1.780761	-4.858854
H	-2.719431	-1.391708	-4.804482
H	-3.001404	0.270636	-4.120665
H	-3.689961	-0.672217	0.941155
H	-6.438420	-2.025306	-2.051483
H	-4.992578	-1.835239	2.657717
H	-7.757933	-3.168316	-0.322631
H	-3.289870	3.010864	-1.490201
H	-3.624418	3.057462	0.245315
H	-1.179777	1.983989	-2.327381
H	-1.955929	2.229957	1.863190
H	1.154928	1.436295	-1.859454
H	0.364124	1.672174	2.351247
H	2.826517	1.090179	-0.415078
H	4.830150	0.691091	2.307624
H	9.560455	1.716768	-0.183696
H	8.640985	-2.055850	1.673839
H	10.309029	-0.413090	0.847765

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	1.727506
F2	C30	1.328893
F3	C31	1.334605
O4	C20	1.418036
O4	N7	1.361129
O5	C27	1.206653
O6	C29	1.210538
N7	C13	1.272273
N8	H50	1.014315
N8	C24	1.398276
N8	C27	1.349434
N9	C27	1.416221
N9	H51	1.008880
N9	C29	1.361466
C10	H35	1.084593
C10	C13	1.485395
C10	C11	1.511131
C10	C12	1.493155
C11	H36	1.082524
C11	C12	1.491776
C11	H37	1.082457
C12	H39	1.080425
C12	H38	1.081801
C13	C14	1.480547
C14	C15	1.394631
C14	C16	1.393146
C15	H40	1.080316
C15	C17	1.383523
C16	H41	1.082334
C16	C18	1.384967
C17	C19	1.386379
C17	H42	1.081158
C18	C19	1.384350
C18	H43	1.081126
C20	H44	1.094391
C20	C21	1.500308
C20	H45	1.091202
C21	C23	1.388688
C21	C22	1.390503
C22	H46	1.082229
C22	C25	1.380418
C23	C26	1.386576
C23	H47	1.084006
C24	C26	1.393369
C24	C25	1.395824
C25	H48	1.083961
C26	H49	1.077255
C28	C31	1.386452
C28	C29	1.496763
C28	C30	1.388088
C30	C32	1.379513
C31	C33	1.380372
C32	C34	1.386423
C32	H52	1.080838
C33	H53	1.080780
C33	C34	1.385874
C34	H54	1.081059

Total SCF energy

	Value	Units
Total Energy	-2014.63097708	Eh
Nuclear Repulsion	3296.71224020	Eh
Electronic Energy	-5311.34321729	Eh
One Electron Energy	-9312.38668456	Eh
Two Electron Energy	4001.04346728	Eh
Potential Energy	-4022.35690223	Eh
Kinetic Energy	2007.72592515	Eh
Virial Ratio	2.00343924
Dispersion correction	-0.025250029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.57362	20.71668	2.14306
y	5.63923	-5.85552	-0.21628
z	-21.10592	20.57245	-0.53346
μ [Debye]			5.64031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63097708	Eh
Final Single Point Energy	-2014.65622711
Nuclear Repulsion	3296.7122402	Eh
Dispersion correction	-0.025250029	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License