Flucycloxuron_E_CONF377_water

Title:	Flucycloxuron_E_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343833
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_CONF377_water
Cl	-0.615686	-0.754059	-3.699475
F	5.495907	1.152206	2.717658
F	4.565151	-1.646092	-0.904224
O	-5.252423	1.324530	0.080429
O	1.523155	1.621586	-1.544960
O	2.924385	0.058021	2.009164
N	-5.506283	0.208715	0.867308
N	0.940723	1.293122	0.642392
N	3.073846	0.793690	-0.141363
C	-5.293971	-2.089059	1.166150
C	-5.629483	-3.311350	0.344447
C	-4.435249	-3.320735	1.229242
C	-4.903863	-0.846862	0.470969
C	-3.881205	-0.880310	-0.602117
C	-2.557601	-1.125813	-0.247379
C	-4.187748	-0.620348	-1.934003
C	-1.548572	-1.093327	-1.196136
C	-3.189148	-0.594660	-2.895729
C	-1.875874	-0.822042	-2.513609
C	-4.648168	2.368796	0.836387
C	-3.158214	2.203158	0.834540
C	-2.436001	2.509570	-0.314041
C	-2.475095	1.639694	1.905015
C	-0.413547	1.645416	0.647368
C	-1.080918	2.247829	-0.419849
C	-1.120424	1.367376	1.817080
C	1.777872	1.264954	-0.409438
C	4.986796	-0.219982	0.898626
C	3.563490	0.210150	0.984205
C	5.912336	0.259772	1.816583
C	5.443251	-1.145842	-0.028935
C	7.233142	-0.132211	1.812219
C	6.751764	-1.578039	-0.065203
C	7.641776	-1.058549	0.863019
H	-5.932616	-1.912490	2.023086
H	-5.464967	-3.255490	-0.724658
H	-6.508067	-3.871074	0.636155
H	-4.483377	-3.882400	2.152646
H	-3.458771	-3.313175	0.765178
H	-2.297323	-1.315896	0.785223
H	-5.210846	-0.436004	-2.234064
H	-0.521339	-1.264940	-0.903956
H	-3.435725	-0.388051	-3.928228
H	-4.935973	3.295667	0.337232
H	-5.052214	2.390840	1.852643
H	-2.942368	2.958840	-1.160421
H	-3.004511	1.395243	2.817959
H	-0.569841	2.505719	-1.331961
H	-0.611356	0.912071	2.658808
H	1.304822	0.917888	1.512965
H	3.699841	0.897082	-0.930974
H	7.926829	0.276700	2.534241
H	7.065928	-2.306836	-0.799858
H	8.673242	-1.381752	0.847084

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	1.731755
F2	C30	1.334836
F3	C31	1.336952
O4	C20	1.423758
O4	N7	1.388764
O5	C27	1.217160
O6	C29	1.217431
N7	C13	1.278373
N8	C24	1.399351
N8	H50	1.015513
N8	C27	1.344603
N9	C27	1.404814
N9	H51	1.012939
N9	C29	1.359108
C10	C12	1.502801
C10	H35	1.083228
C10	C13	1.475979
C10	C11	1.510549
C11	H37	1.081801
C11	H36	1.083130
C11	C12	1.486319
C12	H39	1.081167
C12	H38	1.081877
C13	C14	1.482721
C14	C16	1.391211
C14	C15	1.392134
C15	C17	1.385401
C15	H40	1.081732
C16	C18	1.386643
C16	H41	1.082011
C17	H42	1.081678
C17	C19	1.384362
C18	H43	1.081454
C18	C19	1.386509
C20	H44	1.091365
C20	C21	1.499134
C20	H45	1.093853
C21	C23	1.389266
C21	C22	1.390941
C22	H46	1.083794
C22	C25	1.384180
C23	H47	1.083284
C23	C26	1.384566
C24	C26	1.394707
C24	C25	1.395435
C25	H48	1.076873
C26	H49	1.083955
C28	C30	1.389040
C28	C29	1.489341
C28	C31	1.387781
C30	C32	1.377751
C31	C33	1.378519
C32	H52	1.081539
C32	C34	1.387827
C33	H53	1.081463
C33	C34	1.386934
C34	H54	1.081035

Solvation input


CPCM Dielectric	-0.05171038Eh
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	-2014.64609058	Eh
Nuclear Repulsion	3612.16632813	Eh
Electronic Energy	-5626.81241871	Eh
One Electron Energy	-9944.68188584	Eh
Two Electron Energy	4317.86946713	Eh
Potential Energy	-4022.30315522	Eh
Kinetic Energy	2007.65706464	Eh
Virial Ratio	2.00348119
Dispersion correction	-0.032504399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52595	35.14293	2.61697
y	-5.73025	4.30699	-1.42326
z	9.84138	-8.92339	0.91799
μ [Debye]			7.92329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64609058	Eh
Final Single Point Energy	-2014.67859498
CPCM Dielectric	-0.05171038	Eh
Nuclear Repulsion	3612.16632813	Eh
Dispersion correction	-0.032504399	Eh

Report data

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