Flucycloxuron_E_CONF89_gas

Title:	Flucycloxuron_E_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344067
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_CONF89_gas
Cl	-5.864014	0.245200	-5.863153
F	5.647329	-2.128982	0.702088
F	6.512198	1.993080	2.700421
O	-4.506290	1.038545	0.488382
O	2.399752	0.782840	-1.035904
O	3.974281	0.350179	2.772284
N	-4.365354	-0.285098	0.802341
N	1.834213	0.832167	1.186122
N	4.017666	0.438741	0.494246
C	-4.287094	-2.521360	0.100633
C	-2.852979	-2.983908	0.235482
C	-3.756407	-2.974184	1.421292
C	-4.536877	-1.083281	-0.173259
C	-4.880430	-0.716840	-1.565013
C	-5.853101	0.231535	-1.879252
C	-4.227409	-1.365609	-2.612294
C	-6.162717	0.522283	-3.196812
C	-4.515807	-1.070619	-3.933702
C	-5.487032	-0.125286	-4.218806
C	-3.782958	1.804476	1.427439
C	-2.302159	1.559095	1.339654
C	-1.663924	1.473833	0.107826
C	-1.534914	1.394864	2.483502
C	0.458072	1.080781	1.162350
C	-0.303343	1.236713	0.004208
C	-0.173897	1.166776	2.401330
C	2.671346	0.700437	0.137057
C	6.036210	-0.054018	1.693754
C	4.573255	0.259314	1.724026
C	6.521445	-1.259448	1.212034
C	6.956899	0.827963	2.240274
C	7.860693	-1.590259	1.255922
C	8.306254	0.544815	2.295873
C	8.746396	-0.673542	1.801067
H	-4.957347	-3.197867	-0.418352
H	-2.085159	-2.221874	0.185218
H	-2.579340	-3.932775	-0.208040
H	-4.117592	-3.922451	1.796506
H	-3.592115	-2.221083	2.178491
H	-6.392815	0.740753	-1.094576
H	-3.469358	-2.106424	-2.394537
H	-6.925948	1.252273	-3.427886
H	-3.990302	-1.572749	-4.734007
H	-4.024478	2.841621	1.183326
H	-4.140478	1.607140	2.444115
H	-2.238727	1.581999	-0.803943
H	-2.003569	1.435318	3.459445
H	0.153449	1.174217	-0.969662
H	0.401435	1.040457	3.311228
H	2.257478	0.732604	2.102630
H	4.617453	0.362215	-0.313401
H	8.197022	-2.544541	0.876191
H	8.993206	1.263601	2.720042
H	9.799747	-0.913343	1.842835

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	1.727209
F2	C30	1.334246
F3	C31	1.329282
O4	N7	1.367649
O4	C20	1.411272
O5	C27	1.206810
O6	C29	1.210732
N7	C13	1.272129
N8	H50	1.014422
N8	C24	1.398620
N8	C27	1.348585
N9	C27	1.417267
N9	H51	1.008908
N9	C29	1.361335
C10	C13	1.485086
C10	C12	1.493592
C10	C11	1.512885
C10	H35	1.084549
C11	H36	1.082945
C11	C12	1.490779
C11	H37	1.082561
C12	H39	1.080511
C12	H38	1.081874
C13	C14	1.479624
C14	C15	1.394364
C14	C16	1.394322
C15	H40	1.079959
C15	C17	1.384327
C16	C18	1.384309
C16	H41	1.082066
C17	H42	1.081112
C17	C19	1.385773
C18	H43	1.081100
C18	C19	1.384997
C20	H44	1.092517
C20	C21	1.503557
C20	H45	1.095624
C21	C22	1.389969
C21	C23	1.387092
C22	C25	1.384970
C22	H46	1.083246
C23	H47	1.083392
C23	C26	1.382441
C24	C25	1.394762
C24	C26	1.393503
C25	H48	1.077491
C26	H49	1.083918
C28	C29	1.496439
C28	C30	1.385846
C28	C31	1.387171
C30	C32	1.380198
C31	C33	1.379863
C32	C34	1.386370
C32	H52	1.080725
C33	C34	1.386705
C33	H53	1.080961
C34	H54	1.081109

Total SCF energy

	Value	Units
Total Energy	-2014.63045346	Eh
Nuclear Repulsion	3353.72346076	Eh
Electronic Energy	-5368.35391423	Eh
One Electron Energy	-9426.49001532	Eh
Two Electron Energy	4058.13610109	Eh
Potential Energy	-4022.35960950	Eh
Kinetic Energy	2007.72915604	Eh
Virial Ratio	2.00343736
Dispersion correction	-0.026274754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69626	20.71002	2.01376
y	-8.31773	7.67650	-0.64123
z	12.00236	-11.33970	0.66267
μ [Debye]			5.62969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63045346	Eh
Final Single Point Energy	-2014.65672822
Nuclear Repulsion	3353.72346076	Eh
Dispersion correction	-0.026274754	Eh

Report data

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