Flucycloxuron_E_CONF340_water

Title:	Flucycloxuron_E_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343855
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_CONF340_water
Cl	-2.573457	-2.347027	-4.867204
F	4.873693	-1.888969	1.354446
F	6.234661	2.476077	0.427347
O	-4.833516	1.495591	-0.394896
O	1.467881	0.667347	3.103018
O	3.695866	1.170953	-0.351205
N	-5.067989	0.643377	0.668363
N	1.299387	1.337910	0.923752
N	3.319965	0.618168	1.827963
C	-5.125797	-1.568872	1.430663
C	-5.607445	-2.955025	1.091470
C	-4.228421	-2.765459	1.613751
C	-4.841378	-0.577766	0.378332
C	-4.291116	-1.019897	-0.926241
C	-2.916257	-0.988833	-1.138353
C	-5.129718	-1.458661	-1.943605
C	-2.381158	-1.396640	-2.349976
C	-4.606983	-1.868296	-3.161304
C	-3.235140	-1.833005	-3.350876
C	-4.180134	2.672302	0.067535
C	-2.731578	2.399590	0.345260
C	-2.301214	1.998507	1.602652
C	-1.793733	2.434459	-0.682943
C	-0.054711	1.672391	0.809127
C	-0.983370	1.636954	1.848036
C	-0.477274	2.081844	-0.458012
C	1.950723	0.875328	2.005396
C	5.508278	0.309179	0.894293
C	4.091371	0.739590	0.715447
C	5.857709	-1.000637	1.186341
C	6.547346	1.207684	0.697908
C	7.168552	-1.416494	1.284078
C	7.872636	0.844086	0.796945
C	8.171573	-0.478800	1.089125
H	-5.529243	-1.131448	2.335682
H	-5.725751	-3.219359	0.048651
H	-6.357664	-3.376999	1.746787
H	-4.012870	-3.056113	2.633217
H	-3.401247	-2.893070	0.926949
H	-2.252062	-0.648367	-0.353324
H	-6.201354	-1.483446	-1.793112
H	-1.311587	-1.371606	-2.507118
H	-5.265940	-2.208449	-3.948281
H	-4.293349	3.397381	-0.739166
H	-4.688073	3.064251	0.953432
H	-3.005599	1.964473	2.424642
H	-2.093398	2.739406	-1.678233
H	-0.705234	1.335869	2.843595
H	0.233912	2.119529	-1.274620
H	1.854702	1.456107	0.081979
H	3.768658	0.281665	2.670985
H	7.399412	-2.449714	1.503858
H	8.652523	1.578445	0.649558
H	9.205688	-0.784055	1.165287

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	1.732424
F2	C30	1.336294
F3	C31	1.334090
O4	C20	1.423165
O4	N7	1.382666
O5	C27	1.217032
O6	C29	1.216653
N7	C13	1.275406
N8	C27	1.344684
N8	C24	1.399499
N8	H50	1.015346
N9	C27	1.404435
N9	H51	1.012544
N9	C29	1.359229
C10	C12	1.506859
C10	C11	1.506140
C10	C13	1.473291
C10	H35	1.083129
C11	H36	1.082285
C11	C12	1.486748
C11	H37	1.081818
C12	H39	1.082681
C12	H38	1.081782
C13	C14	1.483300
C14	C15	1.391472
C14	C16	1.389531
C15	C17	1.385882
C15	H40	1.083209
C16	C18	1.387027
C16	H41	1.082435
C17	C19	1.386182
C17	H42	1.081343
C18	C19	1.385329
C18	H43	1.081324
C20	C21	1.499939
C20	H44	1.090561
C20	H45	1.093819
C21	C22	1.388206
C21	C23	1.392110
C22	H46	1.083044
C22	C25	1.388397
C23	H47	1.083233
C23	C26	1.381302
C24	C25	1.393914
C24	C26	1.397087
C25	H48	1.076638
C26	H49	1.083538
C28	C30	1.386727
C28	C29	1.491598
C28	C31	1.387639
C30	C32	1.378695
C31	C33	1.377826
C32	H52	1.081269
C32	C34	1.386841
C33	C34	1.387357
C33	H53	1.081309
C34	H54	1.080914

Solvation input


CPCM Dielectric	-0.04892382Eh
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	-2014.65047064	Eh
Nuclear Repulsion	3447.46830790	Eh
Electronic Energy	-5462.11877855	Eh
One Electron Energy	-9614.68445837	Eh
Two Electron Energy	4152.56567983	Eh
Potential Energy	-4022.31693762	Eh
Kinetic Energy	2007.66646697	Eh
Virial Ratio	2.00347867
Dispersion correction	-0.028328864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.16793	31.70276	2.53482
y	-1.96785	0.90681	-1.06104
z	12.12370	-11.57589	0.54781
μ [Debye]			7.12213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65047064	Eh
Final Single Point Energy	-2014.67879951
CPCM Dielectric	-0.04892382	Eh
Nuclear Repulsion	3447.4683079	Eh
Dispersion correction	-0.028328864	Eh

Report data

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