Flucycloxuron_E_CONF265_water

Title:	Flucycloxuron_E_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343906
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_CONF265_water
Cl	-6.619274	-4.788242	1.560700
F	6.421348	1.585486	-1.755036
F	6.323838	-0.407737	2.468905
O	-4.255445	0.917768	0.288420
O	2.898978	3.698304	0.206735
O	4.124776	-0.234333	0.596542
N	-4.120680	0.918107	-1.081520
N	2.103544	1.574062	0.486775
N	4.384626	2.015014	0.339076
C	-4.448413	-0.256069	-3.082534
C	-4.122789	-1.562165	-3.758560
C	-5.494378	-0.997837	-3.872214
C	-4.526301	-0.167345	-1.613098
C	-5.048470	-1.312500	-0.828249
C	-4.174826	-2.274857	-0.332841
C	-6.409445	-1.429115	-0.569311
C	-4.651439	-3.348892	0.403201
C	-6.899435	-2.497852	0.165765
C	-6.012711	-3.448527	0.644863
C	-3.578190	2.030945	0.838618
C	-2.084098	1.925585	0.718898
C	-1.317757	3.040942	0.415528
C	-1.423532	0.717654	0.930305
C	0.718793	1.772169	0.550092
C	0.067837	2.983775	0.332763
C	-0.047266	0.640862	0.845093
C	3.066573	2.499683	0.337160
C	6.319964	0.591900	0.358734
C	4.839591	0.738058	0.437359
C	7.062161	0.991194	-0.743861
C	7.010832	-0.037413	1.386296
C	8.420889	0.777993	-0.841885
C	8.369331	-0.261559	1.339760
C	9.065624	0.147940	0.211641
H	-4.044497	0.635406	-3.546555
H	-3.983164	-2.438933	-3.138956
H	-3.466507	-1.512423	-4.617175
H	-5.796845	-0.552198	-4.810450
H	-6.293806	-1.488868	-3.332407
H	-3.112141	-2.193278	-0.523326
H	-7.100188	-0.684743	-0.944067
H	-3.965940	-4.094954	0.781279
H	-7.959732	-2.582504	0.360336
H	-3.931043	2.963792	0.388210
H	-3.878740	2.041291	1.888647
H	-1.806565	3.990516	0.232046
H	-1.981214	-0.181025	1.164724
H	0.610204	3.881552	0.088031
H	0.445094	-0.310042	1.012676
H	2.417660	0.615526	0.606519
H	5.073294	2.751815	0.248910
H	8.960698	1.094212	-1.723929
H	8.871727	-0.744554	2.166528
H	10.131019	-0.025869	0.154260

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	1.732487
F2	C30	1.336525
F3	C31	1.334595
O4	C20	1.414410
O4	N7	1.376553
O5	C27	1.217288
O6	C29	1.217310
N7	C13	1.274876
N8	C27	1.344092
N8	C24	1.400282
N8	H50	1.015775
N9	C27	1.404340
N9	H51	1.012556
N9	C29	1.359143
C10	H35	1.083140
C10	C13	1.474171
C10	C12	1.505941
C10	C11	1.506296
C11	H36	1.082648
C11	H37	1.081850
C11	C12	1.487494
C12	H38	1.081835
C12	H39	1.082399
C13	C14	1.483249
C14	C15	1.390976
C14	C16	1.390288
C15	C17	1.386531
C15	H40	1.082700
C16	C18	1.386588
C16	H41	1.082431
C17	C19	1.386142
C17	H42	1.081416
C18	C19	1.385495
C18	H43	1.081320
C20	C21	1.502579
C20	H45	1.092245
C20	H44	1.094338
C21	C22	1.386843
C21	C23	1.392888
C22	H46	1.083646
C22	C25	1.389240
C23	C26	1.381038
C23	H47	1.083321
C24	C25	1.392467
C24	C26	1.397758
C25	H48	1.077060
C26	H49	1.083845
C28	C29	1.489647
C28	C31	1.388963
C28	C30	1.387807
C30	C32	1.378842
C31	C33	1.377653
C32	H52	1.081383
C32	C34	1.386567
C33	H53	1.081310
C33	C34	1.387503
C34	H54	1.081004

Solvation input


CPCM Dielectric	-0.05035902Eh
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	-2014.65299644	Eh
Nuclear Repulsion	3300.93212390	Eh
Electronic Energy	-5315.58512034	Eh
One Electron Energy	-9321.82612286	Eh
Two Electron Energy	4006.24100251	Eh
Potential Energy	-4022.30364113	Eh
Kinetic Energy	2007.65064469	Eh
Virial Ratio	2.00348783
Dispersion correction	-0.025731061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.40443	24.78380	2.37938
y	6.44636	-7.06358	-0.61722
z	-15.45992	14.70872	-0.75120
μ [Debye]			6.53331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65299644	Eh
Final Single Point Energy	-2014.6787275
CPCM Dielectric	-0.05035902	Eh
Nuclear Repulsion	3300.9321239	Eh
Dispersion correction	-0.025731061	Eh

Report data

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