Flucycloxuron_Z_CONF19_water

Title:	Flucycloxuron_Z_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343693
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_CONF19_water
Cl	5.796787	3.991892	3.023953
F	-5.495695	2.289830	-1.905294
F	-6.456160	-0.371043	1.802104
O	3.971548	-2.866230	-0.603257
O	-3.033228	-1.731330	-2.475065
O	-3.817308	0.554569	0.885917
N	4.114140	-1.754225	0.171941
N	-2.084176	-0.956753	-0.545172
N	-4.246042	-0.363525	-1.158515
C	5.774918	-1.168384	-1.512451
C	5.098869	-1.083756	-2.851673
C	6.098968	-0.049190	-2.450914
C	4.978122	-0.931114	-0.281049
C	5.168403	0.293632	0.519711
C	6.423417	0.894743	0.599083
C	4.108896	0.862811	1.227175
C	6.626088	2.025324	1.373799
C	4.295094	1.997980	1.997775
C	5.556451	2.569473	2.066453
C	2.909807	-3.672481	-0.100344
C	1.577893	-2.997769	-0.234491
C	0.961608	-2.406225	0.862723
C	0.954749	-2.888934	-1.472482
C	-0.871267	-1.656150	-0.514053
C	-0.246930	-1.748444	0.729646
C	-0.254279	-2.226399	-1.626408
C	-3.071437	-1.075785	-1.450682
C	-5.944974	0.926460	-0.066087
C	-4.561894	0.371326	-0.058652
C	-6.370634	1.872570	-0.984969
C	-6.853706	0.536138	0.906765
C	-7.642414	2.404949	-0.965428
C	-8.137860	1.032099	0.963104
C	-8.521663	1.970284	0.015205
H	6.523266	-1.949154	-1.415357
H	4.056167	-0.792597	-2.871699
H	5.373108	-1.816508	-3.599064
H	7.073205	-0.058244	-2.921413
H	5.728043	0.939930	-2.212594
H	7.262727	0.475623	0.059973
H	3.120607	0.426545	1.166401
H	7.608265	2.473897	1.432393
H	3.461715	2.433679	2.531928
H	2.951926	-4.581790	-0.700717
H	3.103057	-3.945853	0.940518
H	1.424604	-2.466761	1.839749
H	1.417838	-3.330415	-2.347115
H	-0.715585	-1.302860	1.598990
H	-0.691287	-2.156195	-2.609395
H	-2.305952	-0.423691	0.290362
H	-4.966858	-0.481661	-1.860526
H	-7.936986	3.144090	-1.697528
H	-8.822098	0.693504	1.728947
H	-9.524072	2.373932	0.044563

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	1.731428
F2	C30	1.336646
F3	C31	1.335160
O4	N7	1.363019
O4	C20	1.424871
O5	C27	1.216783
O6	C29	1.216633
N7	C13	1.276392
N8	C27	1.344917
N8	H50	1.015607
N8	C24	1.400454
N9	C29	1.359951
N9	C27	1.404412
N9	H51	1.013090
C10	C12	1.496100
C10	H35	1.085842
C10	C11	1.502571
C10	C13	1.485776
C11	C12	1.493698
C11	H36	1.082775
C11	H37	1.082001
C12	H39	1.082931
C12	H38	1.081938
C13	C14	1.475610
C14	C16	1.395358
C14	C15	1.393806
C15	C17	1.385451
C15	H40	1.082009
C16	H41	1.082006
C16	C18	1.384595
C17	C19	1.385637
C17	H42	1.081352
C18	C19	1.386486
C18	H43	1.081514
C20	H44	1.090442
C20	C21	1.499075
C20	H45	1.093376
C21	C22	1.390543
C21	C23	1.390243
C22	H46	1.082871
C22	C25	1.382371
C23	C26	1.387225
C23	H47	1.083670
C24	C25	1.394669
C24	C26	1.393984
C25	H48	1.083486
C26	H49	1.078039
C28	C29	1.490349
C28	C30	1.385877
C28	C31	1.387295
C30	C32	1.378852
C31	C33	1.377753
C32	H52	1.081237
C32	C34	1.386958
C33	C34	1.387807
C33	H53	1.081362
C34	H54	1.081026

Solvation input


CPCM Dielectric	-0.04803727Eh
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	-2014.65177488	Eh
Nuclear Repulsion	3316.40136277	Eh
Electronic Energy	-5331.05313766	Eh
One Electron Energy	-9352.83069604	Eh
Two Electron Energy	4021.77755838	Eh
Potential Energy	-4022.32189932	Eh
Kinetic Energy	2007.67012443	Eh
Virial Ratio	2.00347749
Dispersion correction	-0.025592246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.16264	-27.10564	-1.94300
y	-17.24028	17.69903	0.45874
z	-13.89510	13.42675	-0.46834
μ [Debye]			5.21227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65177488	Eh
Final Single Point Energy	-2014.67736713
CPCM Dielectric	-0.04803727	Eh
Nuclear Repulsion	3316.40136277	Eh
Dispersion correction	-0.025592246	Eh

Report data

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