Flucycloxuron_E_CONF350_water

Title:	Flucycloxuron_E_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343848
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_CONF350_water
Cl	-3.431665	-1.392643	-5.284737
F	4.936731	-2.148861	1.695375
F	6.240069	2.284956	1.011619
O	-4.834609	1.233578	0.287244
O	2.197868	2.111653	-1.136512
O	3.400601	0.214152	2.333861
N	-4.836778	0.156787	1.152484
N	1.423604	1.356688	0.877737
N	3.645065	1.075433	0.238922
C	-4.668656	-2.162438	1.404241
C	-5.123392	-3.494816	0.871235
C	-3.681627	-3.274711	1.160571
C	-4.640119	-0.954802	0.559157
C	-4.350375	-1.069113	-0.890966
C	-5.348685	-1.415869	-1.793204
C	-3.063709	-0.818957	-1.359356
C	-5.072379	-1.516710	-3.148808
C	-2.774093	-0.917373	-2.710860
C	-3.784803	-1.266398	-3.593562
C	-4.195614	2.343653	0.908328
C	-2.705804	2.168081	0.917961
C	-2.061682	1.518277	1.966898
C	-1.937858	2.562322	-0.170357
C	0.060205	1.666110	0.820525
C	-0.702663	1.269148	1.921499
C	-0.571358	2.328208	-0.231836
C	2.362961	1.563907	-0.062337
C	5.535986	0.080337	1.339329
C	4.096111	0.463659	1.366456
C	5.905096	-1.242855	1.546701
C	6.563484	0.999463	1.179763
C	7.220399	-1.652021	1.573348
C	7.894329	0.640839	1.212212
C	8.211056	-0.694981	1.406674
H	-4.908970	-1.956240	2.440048
H	-5.431880	-3.561988	-0.163792
H	-5.699556	-4.110930	1.548579
H	-3.247912	-3.739164	2.036029
H	-3.003130	-3.176714	0.322453
H	-6.355224	-1.607626	-1.444223
H	-2.275821	-0.546840	-0.667627
H	-5.855867	-1.786145	-3.843636
H	-1.771686	-0.722352	-3.066833
H	-4.480803	3.209116	0.308972
H	-4.585436	2.486124	1.920367
H	-2.624688	1.199028	2.835032
H	-2.410623	3.071556	-1.001878
H	-0.226171	0.757034	2.749394
H	-0.025022	2.665426	-1.096454
H	1.732769	0.878163	1.718557
H	4.302983	1.208315	-0.519877
H	7.465121	-2.694868	1.721310
H	8.664238	1.390533	1.091670
H	9.248901	-0.996372	1.430061

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	1.732258
F2	C30	1.334422
F3	C31	1.336174
O4	C20	1.423491
O4	N7	1.381349
O5	C27	1.217018
O6	C29	1.217317
N7	C13	1.275281
N8	C24	1.399240
N8	C27	1.345017
N8	H50	1.015651
N9	C27	1.404690
N9	H51	1.013060
N9	C29	1.359795
C10	C12	1.506902
C10	C11	1.505361
C10	H35	1.083127
C10	C13	1.474234
C11	H37	1.081830
C11	C12	1.486892
C11	H36	1.082108
C12	H39	1.082776
C12	H38	1.081782
C13	C14	1.483198
C14	C16	1.391933
C14	C15	1.389567
C15	C17	1.387147
C15	H40	1.082441
C16	C18	1.385686
C16	H41	1.083192
C17	C19	1.385032
C17	H42	1.081312
C18	C19	1.386548
C18	H43	1.081466
C20	H44	1.090682
C20	C21	1.500151
C20	H45	1.093838
C21	C22	1.391908
C21	C23	1.389102
C22	C25	1.382411
C22	H46	1.082845
C23	C26	1.387772
C23	H47	1.083630
C24	C25	1.397029
C24	C26	1.394528
C25	H48	1.083843
C26	H49	1.076923
C28	C31	1.387806
C28	C30	1.389274
C28	C29	1.490272
C30	C32	1.377733
C31	C33	1.378700
C32	H52	1.081347
C32	C34	1.387482
C33	C34	1.386559
C33	H53	1.081356
C34	H54	1.080974

Solvation input


CPCM Dielectric	-0.04871422Eh
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	-2014.65064871	Eh
Nuclear Repulsion	3429.48006717	Eh
Electronic Energy	-5444.13071588	Eh
One Electron Energy	-9578.76726264	Eh
Two Electron Energy	4134.63654676	Eh
Potential Energy	-4022.30226599	Eh
Kinetic Energy	2007.65161728	Eh
Virial Ratio	2.00348618
Dispersion correction	-0.027878056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.97517	28.57661	2.60144
y	-5.84892	4.37544	-1.47348
z	12.34657	-11.42068	0.92589
μ [Debye]			7.95542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65064871	Eh
Final Single Point Energy	-2014.67852676
CPCM Dielectric	-0.04871422	Eh
Nuclear Repulsion	3429.48006717	Eh
Dispersion correction	-0.027878056	Eh

Report data

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