Flucycloxuron_Z_CONF117_water

Title:	Flucycloxuron_Z_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343714
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_Z_CONF117_water
Cl	5.622780	4.706843	0.678558
F	-5.029806	2.679162	0.544868
F	-6.773916	-1.221692	-1.345806
O	3.939917	-3.061451	0.051753
O	-2.626064	-0.483505	2.705564
O	-3.990313	-0.491069	-1.196543
N	4.110435	-1.744607	0.368199
N	-2.062943	-1.139979	0.588385
N	-4.073872	-0.058144	1.037906
C	5.323392	-1.717065	-1.744245
C	4.381375	-2.122988	-2.842307
C	5.324255	-0.982690	-3.047969
C	4.769606	-1.097629	-0.512774
C	4.970327	0.336973	-0.229246
C	4.004503	1.074103	0.456720
C	6.139604	0.980299	-0.631776
C	4.198250	2.415860	0.737769
C	6.350916	2.320187	-0.348880
C	5.374884	3.028011	0.333968
C	3.038527	-3.662489	0.973551
C	1.678713	-3.032677	0.915922
C	0.952157	-3.017155	-0.272856
C	1.132575	-2.398203	2.020832
C	-0.821075	-1.756087	0.778065
C	-0.276351	-2.391316	-0.342238
C	-0.103992	-1.767218	1.971686
C	-2.859308	-0.577353	1.514516
C	-5.856658	0.700406	-0.387513
C	-4.551981	-0.002152	-0.233425
C	-6.047997	2.026600	-0.024065
C	-6.925522	0.058049	-1.000167
C	-7.231924	2.696224	-0.248630
C	-8.130806	0.682062	-1.237195
C	-8.270745	2.009541	-0.858462
H	6.156086	-2.391524	-1.568963
H	3.331164	-1.890159	-2.716001
H	4.573856	-3.060335	-3.347387
H	6.176138	-1.125108	-3.699699
H	4.906189	0.015856	-3.071887
H	3.079665	0.603729	0.762869
H	6.906271	0.434172	-1.165433
H	3.434757	2.976257	1.259797
H	7.267316	2.802144	-0.660725
H	3.003961	-4.710724	0.673013
H	3.441020	-3.618671	1.989805
H	1.346244	-3.498359	-1.160209
H	1.683695	-2.383137	2.953416
H	-0.825568	-2.392370	-1.276518
H	-0.475580	-1.283711	2.859353
H	-2.426042	-1.159395	-0.360007
H	-4.647469	0.335297	1.773865
H	-7.336167	3.732673	0.041535
H	-8.942077	0.142696	-1.706440
H	-9.207267	2.517509	-1.041769

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	1.731667
F2	C30	1.336501
F3	C31	1.334237
O4	N7	1.365025
O4	C20	1.422485
O5	C27	1.217294
O6	C29	1.217418
N7	C13	1.276401
N8	C27	1.344791
N8	C24	1.399215
N8	H50	1.015709
N9	H51	1.012643
N9	C29	1.359414
N9	C27	1.404244
C10	C12	1.496330
C10	C13	1.485564
C10	H35	1.085817
C10	C11	1.502634
C11	C12	1.493854
C11	H36	1.083100
C11	H37	1.082023
C12	H39	1.082795
C12	H38	1.082007
C13	C14	1.476062
C14	C16	1.393954
C14	C15	1.395251
C15	C17	1.384499
C15	H40	1.081806
C16	C18	1.385634
C16	H41	1.082046
C17	C19	1.386453
C17	H42	1.081425
C18	C19	1.385617
C18	H43	1.081350
C20	C21	1.499693
C20	H45	1.093935
C20	H44	1.091015
C21	C22	1.393312
C21	C23	1.386236
C22	C25	1.380478
C22	H46	1.083631
C23	C26	1.389120
C23	H47	1.083362
C24	C26	1.392502
C24	C25	1.398327
C25	H48	1.083753
C26	H49	1.076944
C28	C31	1.389402
C28	C30	1.388343
C28	C29	1.489803
C30	C32	1.378589
C31	C33	1.377782
C32	H52	1.081337
C32	C34	1.386570
C33	C34	1.387524
C33	H53	1.081327
C34	H54	1.081067

Solvation input


CPCM Dielectric	-0.04809291Eh
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	-2014.65194074	Eh
Nuclear Repulsion	3339.33551274	Eh
Electronic Energy	-5353.98745348	Eh
One Electron Energy	-9398.79380116	Eh
Two Electron Energy	4044.80634768	Eh
Potential Energy	-4022.31022683	Eh
Kinetic Energy	2007.65828610	Eh
Virial Ratio	2.00348349
Dispersion correction	-0.025839657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31914	-25.38152	-2.06238
y	-20.84330	21.00215	0.15885
z	-9.04528	7.62933	-1.41595
μ [Debye]			6.37153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65194074	Eh
Final Single Point Energy	-2014.6777804
CPCM Dielectric	-0.04809291	Eh
Nuclear Repulsion	3339.33551274	Eh
Dispersion correction	-0.025839657	Eh

Report data

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