Flucycloxuron_E_CONF309_water

Title:	Flucycloxuron_E_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343877
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_CONF309_water
Cl	-4.962375	-4.972226	2.300807
F	6.565605	2.224703	1.920052
F	5.684217	-0.685076	-1.620216
O	-4.455225	1.082890	0.556690
O	2.277014	2.282409	-1.999494
O	4.079867	0.775179	1.405813
N	-4.574812	1.025439	-0.811445
N	1.840348	1.643390	0.152029
N	3.989639	1.561569	-0.731626
C	-4.965115	-0.298248	-2.701269
C	-4.349198	-1.470511	-3.420940
C	-5.828591	-1.376597	-3.297544
C	-4.793299	-0.154016	-1.243559
C	-4.844513	-1.348002	-0.365337
C	-6.062241	-1.883874	0.037406
C	-3.662299	-1.935776	0.074465
C	-6.105854	-2.999770	0.860061
C	-3.691301	-3.053271	0.893085
C	-4.916985	-3.574431	1.278366
C	-3.775990	2.275716	0.933013
C	-2.296689	2.164873	0.711248
C	-1.466237	1.649845	1.702849
C	-1.718487	2.515542	-0.502497
C	0.459952	1.842271	0.260408
C	-0.110769	1.493390	1.486558
C	-0.359834	2.361348	-0.740725
C	2.629680	1.858461	-0.914727
C	6.079162	0.780174	0.153404
C	4.622841	1.028300	0.346182
C	7.010520	1.365386	1.000402
C	6.564571	-0.096343	-0.805797
C	8.361689	1.112099	0.904423
C	7.904492	-0.396063	-0.929565
C	8.797073	0.219369	-0.065029
H	-4.949414	0.646774	-3.230419
H	-3.836470	-2.217058	-2.827442
H	-3.890549	-1.266953	-4.379353
H	-6.404810	-1.102707	-4.171295
H	-6.329046	-2.068015	-2.632402
H	-6.990126	-1.431395	-0.288002
H	-2.706885	-1.525997	-0.227796
H	-7.057604	-3.410425	1.167934
H	-2.767883	-3.506899	1.226183
H	-4.193209	3.130800	0.394590
H	-3.996136	2.403294	1.993638
H	-1.880799	1.370129	2.663941
H	-2.335790	2.925261	-1.292209
H	0.516402	1.097296	2.276705
H	0.035709	2.651211	-1.699603
H	2.299681	1.278917	0.981644
H	4.551621	1.771233	-1.547437
H	9.058376	1.598254	1.573426
H	8.239982	-1.097506	-1.681108
H	9.852292	-0.000177	-0.148460

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	1.732419
F2	C30	1.334965
F3	C31	1.336004
O4	N7	1.374553
O4	C20	1.423311
O5	C27	1.216891
O6	C29	1.217255
N7	C13	1.274980
N8	C24	1.398854
N8	C27	1.344347
N8	H50	1.015918
N9	C27	1.403980
N9	H51	1.012586
N9	C29	1.359040
C10	C12	1.504650
C10	C13	1.474870
C10	H35	1.083196
C10	C11	1.507143
C11	C12	1.487498
C11	H36	1.082803
C11	H37	1.081827
C12	H38	1.081889
C12	H39	1.082094
C13	C14	1.483071
C14	C16	1.391594
C14	C15	1.390044
C15	H40	1.082404
C15	C17	1.387043
C16	C18	1.385559
C16	H41	1.082634
C17	C19	1.385144
C17	H42	1.081319
C18	C19	1.386489
C18	H43	1.081403
C20	H45	1.090718
C20	C21	1.499932
C20	H44	1.093224
C21	C23	1.389411
C21	C22	1.392184
C22	H46	1.083421
C22	C25	1.381504
C23	C26	1.387972
C23	H47	1.082856
C24	C25	1.396741
C24	C26	1.394187
C25	H48	1.083774
C26	H49	1.076997
C28	C29	1.489832
C28	C30	1.388275
C28	C31	1.387073
C30	C32	1.378051
C31	C33	1.378600
C32	C34	1.387935
C32	H52	1.081335
C33	H53	1.081385
C33	C34	1.386679
C34	H54	1.081040

Solvation input


CPCM Dielectric	-0.04905198Eh
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	-2014.65171374	Eh
Nuclear Repulsion	3342.27604258	Eh
Electronic Energy	-5356.92775632	Eh
One Electron Energy	-9404.61945368	Eh
Two Electron Energy	4047.69169736	Eh
Potential Energy	-4022.31724377	Eh
Kinetic Energy	2007.66553004	Eh
Virial Ratio	2.00347975
Dispersion correction	-0.025952218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.14496	28.63280	2.48784
y	6.34880	-6.78504	-0.43625
z	-14.58799	13.97595	-0.61204
μ [Debye]			6.60587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65171374	Eh
Final Single Point Energy	-2014.67766596
CPCM Dielectric	-0.04905198	Eh
Nuclear Repulsion	3342.27604258	Eh
Dispersion correction	-0.025952218	Eh

Report data

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