Flucycloxuron_Z_CONF455_water

Title:	Flucycloxuron_Z_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343658
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_CONF455_water
Cl	10.980703	-0.114153	0.559656
F	-7.311588	-1.201042	2.239854
F	-7.402892	1.752515	-1.371504
O	3.093340	-0.274896	-0.565869
O	-4.112049	-1.368380	-2.491780
O	-5.068600	0.384952	1.131603
N	4.430573	-0.492175	-0.418194
N	-3.185529	-0.585864	-0.553164
N	-5.482815	-0.537497	-0.910945
C	4.409806	1.874065	0.151282
C	3.565450	2.081318	1.378337
C	4.862305	2.807140	1.229319
C	5.064407	0.556571	-0.056808
C	6.519303	0.392787	0.124358
C	7.058558	-0.810663	0.579396
C	7.388275	1.437989	-0.186008
C	8.426791	-0.972227	0.716870
C	8.759957	1.287169	-0.062225
C	9.268423	0.080009	0.390213
C	2.434352	-1.479912	-0.934362
C	0.959290	-1.226755	-0.873488
C	0.373705	-0.677367	0.266080
C	0.131807	-1.555312	-1.936787
C	-1.819639	-0.825065	-0.738622
C	-0.990143	-0.477272	0.332115
C	-1.244488	-1.369949	-1.883505
C	-4.201998	-0.864022	-1.387878
C	-7.315916	0.256691	0.418476
C	-5.847332	0.054124	0.257093
C	-7.997889	-0.370664	1.451599
C	-8.046750	1.114271	-0.389427
C	-9.344526	-0.181996	1.674123
C	-9.393230	1.343792	-0.201239
C	-10.033719	0.684209	0.837297
H	4.031335	2.332930	-0.757110
H	3.522163	1.275677	2.100542
H	2.639791	2.629550	1.263003
H	4.841107	3.866823	1.011623
H	5.685140	2.499367	1.862269
H	6.405460	-1.630754	0.845353
H	6.998856	2.382950	-0.541124
H	8.828514	-1.908183	1.080578
H	9.420227	2.104852	-0.316909
H	2.729421	-1.791373	-1.940931
H	2.715501	-2.279854	-0.242440
H	0.981801	-0.406246	1.120483
H	0.561366	-1.972009	-2.839763
H	-1.421611	-0.051515	1.230271
H	-1.838968	-1.645744	-2.738407
H	-3.442095	-0.169299	0.337033
H	-6.221712	-0.791058	-1.556085
H	-9.842750	-0.699816	2.482310
H	-9.926812	2.026070	-0.848600
H	-11.090120	0.847891	0.998331

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	1.731564
F2	C30	1.334872
F3	C31	1.336557
O4	N7	1.362795
O4	C20	1.422011
O5	C27	1.216991
O6	C29	1.216815
N7	C13	1.277581
N8	C27	1.344369
N8	C24	1.399024
N8	H50	1.015777
N9	C27	1.405196
N9	H51	1.013147
N9	C29	1.359118
C10	C13	1.485798
C10	H35	1.085805
C10	C11	1.503847
C10	C12	1.495844
C11	C12	1.493605
C11	H37	1.081991
C11	H36	1.082826
C12	H38	1.082021
C12	H39	1.082778
C13	C14	1.475252
C14	C15	1.395044
C14	C16	1.394233
C15	C17	1.384581
C15	H40	1.081582
C16	C18	1.385489
C16	H41	1.081992
C17	C19	1.386452
C17	H42	1.081517
C18	H43	1.081400
C18	C19	1.385811
C20	C21	1.497866
C20	H44	1.094191
C20	H45	1.094398
C21	C22	1.394042
C21	C23	1.386825
C22	C25	1.380029
C22	H46	1.083186
C23	C26	1.389743
C23	H47	1.083293
C24	C25	1.398392
C24	C26	1.392284
C25	H48	1.083567
C26	H49	1.077185
C28	C30	1.387806
C28	C29	1.491247
C28	C31	1.386459
C30	C32	1.377877
C31	C33	1.378805
C32	C34	1.387651
C32	H52	1.081449
C33	H53	1.081337
C33	C34	1.387023
C34	H54	1.081067

Solvation input


CPCM Dielectric	-0.04754685Eh
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	-2014.65222320	Eh
Nuclear Repulsion	3187.10556684	Eh
Electronic Energy	-5201.75779004	Eh
One Electron Energy	-9093.82272179	Eh
Two Electron Energy	3892.06493175	Eh
Potential Energy	-4022.29987409	Eh
Kinetic Energy	2007.64765089	Eh
Virial Ratio	2.00348895
Dispersion correction	-0.024438206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24742	-16.31346	-3.06604
y	5.55816	-4.59549	0.96267
z	0.93976	-0.11719	0.82257
μ [Debye]			8.43171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6522232	Eh
Final Single Point Energy	-2014.67666141
CPCM Dielectric	-0.04754685	Eh
Nuclear Repulsion	3187.10556684	Eh
Dispersion correction	-0.024438206	Eh

Report data

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