Flucycloxuron_E_CONF236_water

Title:	Flucycloxuron_E_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343920
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_CONF236_water
Cl	-6.143926	-4.452422	1.881227
F	6.360269	1.519498	-2.085533
F	6.308266	0.308427	2.421081
O	-4.387774	1.319332	0.120160
O	2.166644	-0.995997	1.012437
O	4.399175	2.323510	-0.047584
N	-4.235120	1.225646	-1.246312
N	1.983082	1.229933	0.523903
N	4.042503	0.146708	0.526843
C	-4.491208	-0.111804	-3.154955
C	-4.091484	-1.437953	-3.746724
C	-5.500483	-0.976732	-3.864239
C	-4.554904	0.075351	-1.694425
C	-4.963013	-1.050476	-0.818823
C	-3.995546	-1.907536	-0.303894
C	-6.297651	-1.251174	-0.486492
C	-4.352474	-2.956408	0.529093
C	-6.668585	-2.297205	0.345057
C	-5.689555	-3.141313	0.844027
C	-3.606686	2.387225	0.623936
C	-2.138665	2.067960	0.615217
C	-1.208882	2.965262	0.105414
C	-1.671333	0.858803	1.119563
C	0.600125	1.440522	0.586934
C	0.141377	2.662273	0.095411
C	-0.323446	0.535837	1.112008
C	2.651747	0.078520	0.709010
C	6.286343	0.924407	0.169842
C	4.824147	1.211316	0.205665
C	7.020210	1.144874	-0.987521
C	6.991251	0.512317	1.291341
C	8.384766	0.962919	-1.046744
C	8.357467	0.328074	1.285708
C	9.045744	0.557645	0.104180
H	-4.159545	0.770333	-3.689036
H	-3.878167	-2.257474	-3.072449
H	-3.458666	-1.404183	-4.623522
H	-5.853292	-0.621247	-4.823133
H	-6.252746	-1.478808	-3.269470
H	-2.951830	-1.759591	-0.551271
H	-7.060763	-0.589621	-0.875984
H	-3.593717	-3.617364	0.925145
H	-7.709187	-2.446321	0.598613
H	-3.803100	3.309735	0.069096
H	-3.965410	2.533683	1.644811
H	-1.539140	3.914954	-0.297778
H	-2.367392	0.139744	1.535220
H	0.847156	3.376916	-0.310960
H	-0.014079	-0.410847	1.522570
H	2.537768	2.027401	0.227605
H	4.501542	-0.745481	0.665639
H	8.919012	1.133447	-1.971237
H	8.870483	0.016228	2.185182
H	10.117171	0.416507	0.078445

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	1.732410
F2	C30	1.334727
F3	C31	1.335796
O4	C20	1.415727
O4	N7	1.378160
O5	C27	1.217366
O6	C29	1.217256
N7	C13	1.275243
N8	H50	1.015591
N8	C24	1.400318
N8	C27	1.344295
N9	C27	1.404292
N9	H51	1.012908
N9	C29	1.359232
C10	H35	1.083240
C10	C13	1.473849
C10	C12	1.506592
C10	C11	1.506201
C11	H36	1.082481
C11	H37	1.081838
C11	C12	1.487216
C12	H38	1.081814
C12	H39	1.082465
C13	C14	1.483482
C14	C15	1.391293
C14	C16	1.389958
C15	C17	1.386145
C15	H40	1.082786
C16	C18	1.386812
C16	H41	1.082449
C17	C19	1.386059
C17	H42	1.081403
C18	C19	1.385637
C18	H43	1.081378
C20	C21	1.502362
C20	H45	1.091933
C20	H44	1.094281
C21	C23	1.390980
C21	C22	1.389081
C22	C25	1.383872
C22	H46	1.083305
C23	C26	1.386060
C23	H47	1.083658
C24	C25	1.394532
C24	C26	1.395400
C25	H48	1.083502
C26	H49	1.077256
C28	C31	1.387254
C28	C29	1.490509
C28	C30	1.388040
C30	C32	1.377907
C31	C33	1.378595
C32	H52	1.081289
C32	C34	1.387719
C33	H53	1.081428
C33	C34	1.386520
C34	H54	1.080989

Solvation input


CPCM Dielectric	-0.04950850Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2014.65238346	Eh
Nuclear Repulsion	3338.15795609	Eh
Electronic Energy	-5352.81033955	Eh
One Electron Energy	-9396.49397532	Eh
Two Electron Energy	4043.68363577	Eh
Potential Energy	-4022.30779593	Eh
Kinetic Energy	2007.65541247	Eh
Virial Ratio	2.00348515
Dispersion correction	-0.026374860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.93558	25.50598	2.57040
y	6.46795	-6.42743	0.04052
z	-15.89346	14.96470	-0.92876
μ [Debye]			6.94762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65238346	Eh
Final Single Point Energy	-2014.67875832
CPCM Dielectric	-0.0495085	Eh
Nuclear Repulsion	3338.15795609	Eh
Dispersion correction	-0.026374860	Eh

Report data

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