Flucycloxuron_E_CONF379_water

Title:	Flucycloxuron_E_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343832
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_CONF379_water
Cl	-3.421179	-5.882570	0.010281
F	6.487762	0.461810	2.323247
F	6.321276	1.817053	-2.142488
O	-4.110233	0.593595	-0.149005
O	2.637967	3.037612	2.109061
O	4.240849	0.436199	-0.672499
N	-5.386922	0.643208	-0.638401
N	2.064122	1.527113	0.495026
N	4.289802	1.982704	1.000349
C	-7.332448	-0.547364	-1.254973
C	-8.423554	-0.214514	-0.265285
C	-8.152291	0.691687	-1.417612
C	-5.919170	-0.502265	-0.813236
C	-5.259601	-1.809428	-0.589319
C	-5.926407	-2.789417	0.143412
C	-4.016038	-2.115217	-1.141257
C	-5.364201	-4.040657	0.341746
C	-3.450649	-3.367378	-0.965130
C	-4.127952	-4.318465	-0.217841
C	-3.606431	1.910127	0.042745
C	-2.121094	1.805793	0.204809
C	-1.483408	2.241767	1.356669
C	-1.338418	1.267628	-0.815400
C	0.669983	1.655140	0.466180
C	-0.102445	2.175125	1.500130
C	0.033544	1.192413	-0.688418
C	2.929703	2.226344	1.250569
C	6.353989	1.149990	0.094333
C	4.863719	1.139133	0.101719
C	7.120853	0.792959	1.193992
C	7.037490	1.460456	-1.074202
C	8.498454	0.746221	1.155344
C	8.412383	1.437903	-1.159370
C	9.135060	1.075013	-0.031810
H	-7.551441	-1.366885	-1.929555
H	-8.113493	0.112518	0.718941
H	-9.315610	-0.826710	-0.280342
H	-8.860083	0.699775	-2.235970
H	-7.683811	1.645776	-1.219815
H	-6.896595	-2.578856	0.574732
H	-3.483624	-1.388436	-1.739255
H	-5.890240	-4.786318	0.921971
H	-2.491259	-3.594607	-1.409497
H	-3.852685	2.528866	-0.824866
H	-4.061107	2.373767	0.923855
H	-2.069786	2.647099	2.172354
H	-1.799725	0.913995	-1.729596
H	0.342925	2.515692	2.420715
H	0.625612	0.780832	-1.497232
H	2.471182	0.937973	-0.225071
H	4.905151	2.553544	1.566853
H	9.059599	0.453409	2.032056
H	8.906779	1.699409	-2.084894
H	10.214578	1.046777	-0.080524

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	1.731471
F2	C30	1.336294
F3	C31	1.334676
O4	C20	1.422618
O4	N7	1.368176
O5	C27	1.216665
O6	C29	1.217168
N7	C13	1.275133
N8	C27	1.344991
N8	C24	1.400302
N8	H50	1.015541
N9	C27	1.404222
N9	H51	1.012640
N9	C29	1.359606
C10	C11	1.510226
C10	C13	1.481391
C10	C12	1.494604
C10	H35	1.083805
C11	H36	1.082492
C11	C12	1.490853
C11	H37	1.082023
C12	H38	1.082010
C12	H39	1.081149
C13	C14	1.481163
C14	C16	1.394486
C14	C15	1.393522
C15	C17	1.386006
C15	H40	1.082422
C16	H41	1.081331
C16	C18	1.385133
C17	C19	1.385145
C17	H42	1.081383
C18	H43	1.081445
C18	C19	1.386271
C20	C21	1.497790
C20	H45	1.094553
C20	H44	1.093722
C21	C22	1.386902
C21	C23	1.393926
C22	C25	1.389993
C22	H46	1.083271
C23	H47	1.083335
C23	C26	1.379877
C24	C25	1.391432
C24	C26	1.397236
C25	H48	1.077876
C26	H49	1.083570
C28	C30	1.387372
C28	C29	1.490328
C28	C31	1.388898
C30	C32	1.378935
C31	C33	1.377713
C32	C34	1.386617
C32	H52	1.081317
C33	H53	1.081391
C33	C34	1.387567
C34	H54	1.080985

Solvation input


CPCM Dielectric	-0.04880814Eh
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	-2014.65109662	Eh
Nuclear Repulsion	3266.00775822	Eh
Electronic Energy	-5280.65885484	Eh
One Electron Energy	-9252.01420550	Eh
Two Electron Energy	3971.35535066	Eh
Potential Energy	-4022.30167788	Eh
Kinetic Energy	2007.65058126	Eh
Virial Ratio	2.00348692
Dispersion correction	-0.024503691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.74111	42.43641	1.69530
y	11.72504	-11.59199	0.13305
z	-3.88619	3.29481	-0.59138
μ [Debye]			4.57627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65109662	Eh
Final Single Point Energy	-2014.67560031
CPCM Dielectric	-0.04880814	Eh
Nuclear Repulsion	3266.00775822	Eh
Dispersion correction	-0.024503691	Eh

Report data

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