Flucycloxuron_E_CONF167_water

Title:	Flucycloxuron_E_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343931
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_CONF167_water
Cl	-5.232507	-1.244131	-5.786010
F	5.600069	-1.014264	3.603912
F	6.486447	1.474471	-0.248578
O	-4.554883	1.355496	0.097416
O	2.268313	-0.067092	-1.060929
O	3.978566	1.130261	2.508639
N	-4.625062	0.209180	0.856607
N	1.790640	0.960091	0.925067
N	3.925792	0.172810	0.441430
C	-4.816540	-2.144869	0.895852
C	-3.506525	-2.713439	1.391176
C	-4.532057	-2.233471	2.361173
C	-4.798723	-0.852540	0.172677
C	-4.924243	-0.917815	-1.300960
C	-4.110234	-1.801975	-2.006161
C	-5.843487	-0.143110	-2.005835
C	-4.192706	-1.902167	-3.385746
C	-5.947500	-0.245709	-3.383602
C	-5.113979	-1.120218	-4.063235
C	-3.755805	2.313862	0.762275
C	-2.302013	1.930700	0.781186
C	-1.715320	1.269096	-0.291124
C	-1.498495	2.246577	1.870440
C	0.427692	1.255604	0.802764
C	-0.371315	0.926679	-0.291851
C	-0.153908	1.922596	1.881959
C	2.591949	0.347980	0.036702
C	5.991063	0.233523	1.667943
C	4.540630	0.564296	1.588846
C	6.477657	-0.525956	2.724201
C	6.923595	0.716989	0.761278
C	7.816936	-0.811380	2.877328
C	8.274395	0.467351	0.877926
C	8.710062	-0.304476	1.944025
H	-5.513782	-2.867529	0.487787
H	-2.620717	-2.106893	1.249688
H	-3.349405	-3.778028	1.278106
H	-5.090489	-2.972942	2.919809
H	-4.335454	-1.316990	2.900154
H	-3.391972	-2.417636	-1.480345
H	-6.508324	0.532439	-1.485189
H	-3.545241	-2.584125	-3.919814
H	-6.672477	0.353459	-3.917437
H	-3.903879	3.238099	0.199468
H	-4.119114	2.487021	1.780193
H	-2.307855	1.001173	-1.157535
H	-1.925207	2.751244	2.729022
H	0.029220	0.408028	-1.146657
H	0.449648	2.179559	2.744887
H	2.227160	1.244949	1.796766
H	4.480634	-0.329734	-0.241011
H	8.154412	-1.417810	3.706548
H	8.968627	0.871702	0.154080
H	9.765117	-0.514496	2.050478

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	1.731288
F2	C30	1.335102
F3	C31	1.335922
O4	N7	1.376712
O4	C20	1.413870
O5	C27	1.217300
O6	C29	1.217478
N7	C13	1.274821
N8	H50	1.015654
N8	C24	1.399969
N8	C27	1.343863
N9	C29	1.359357
N9	H51	1.012979
N9	C27	1.404858
C10	C11	1.511541
C10	C12	1.495308
C10	H35	1.083928
C10	C13	1.481018
C11	H36	1.082854
C11	H37	1.082045
C11	C12	1.490966
C12	H39	1.081245
C12	H38	1.082006
C13	C14	1.480413
C14	C16	1.393566
C14	C15	1.393434
C15	H40	1.082322
C15	C17	1.385675
C16	C18	1.385492
C16	H41	1.081410
C17	C19	1.385345
C17	H42	1.081437
C18	C19	1.386154
C18	H43	1.081468
C20	H44	1.092196
C20	C21	1.503556
C20	H45	1.094593
C21	C22	1.389884
C21	C23	1.389926
C22	C25	1.386939
C22	H46	1.083304
C23	H47	1.083483
C23	C26	1.383116
C24	C25	1.394556
C24	C26	1.395636
C25	H48	1.077089
C26	H49	1.083953
C28	C29	1.489773
C28	C30	1.388979
C28	C31	1.387587
C30	C32	1.377891
C31	C33	1.378618
C32	H52	1.081320
C32	C34	1.387689
C33	C34	1.386395
C33	H53	1.081393
C34	H54	1.081010

Solvation input


CPCM Dielectric	-0.04724514Eh
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	-2014.65035950	Eh
Nuclear Repulsion	3356.51745155	Eh
Electronic Energy	-5371.16781105	Eh
One Electron Energy	-9433.18814522	Eh
Two Electron Energy	4062.02033417	Eh
Potential Energy	-4022.29754943	Eh
Kinetic Energy	2007.64718993	Eh
Virial Ratio	2.00348825
Dispersion correction	-0.026380168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.07213	24.61900	2.54687
y	-3.58182	2.76028	-0.82154
z	14.51139	-13.41238	1.09901
μ [Debye]			7.35335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6503595	Eh
Final Single Point Energy	-2014.67673966
CPCM Dielectric	-0.04724514	Eh
Nuclear Repulsion	3356.51745155	Eh
Dispersion correction	-0.026380168	Eh

Report data

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