Flucycloxuron_E_CONF274_water

Title:	Flucycloxuron_E_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343899
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_CONF274_water
Cl	-5.382976	-1.820267	-5.658136
F	6.885418	2.765472	1.607398
F	5.969694	-1.765640	0.929571
O	-4.142799	1.254482	-0.300299
O	2.155654	-0.241256	3.002782
O	4.578337	1.625552	0.216394
N	-4.542359	0.378181	0.677372
N	2.083688	1.112054	1.161722
N	4.095336	0.285846	1.994689
C	-5.529798	-1.679202	1.195614
C	-6.732076	-2.542056	0.918342
C	-5.376810	-3.155638	0.941467
C	-5.048287	-0.694315	0.209430
C	-5.144963	-0.981190	-1.242551
C	-4.051570	-1.515865	-1.916553
C	-6.309986	-0.702565	-1.947850
C	-4.118967	-1.779629	-3.275341
C	-6.390251	-0.959169	-3.308660
C	-5.291157	-1.496346	-3.958885
C	-3.421936	2.339523	0.271225
C	-1.983559	2.003226	0.538482
C	-1.601545	1.281674	1.664428
C	-0.986638	2.396161	-0.349456
C	0.713266	1.357037	1.014268
C	-0.276451	0.952381	1.910037
C	0.340230	2.084737	-0.117463
C	2.696644	0.363259	2.095665
C	6.374385	0.512015	1.269484
C	4.935243	0.863408	1.095223
C	7.317642	1.509207	1.480556
C	6.850664	-0.786390	1.155035
C	8.665708	1.246128	1.590301
C	8.191182	-1.097708	1.241788
C	9.092551	-0.067959	1.464466
H	-5.403245	-1.355024	2.221432
H	-7.230274	-2.442658	-0.037532
H	-7.398238	-2.723035	1.751338
H	-5.096360	-3.768726	1.787521
H	-4.944810	-3.467771	-0.001088
H	-3.137320	-1.734373	-1.379590
H	-7.166701	-0.280689	-1.438192
H	-3.265411	-2.198168	-3.790805
H	-7.300356	-0.739744	-3.850046
H	-3.487428	3.141587	-0.465190
H	-3.922835	2.679146	1.181179
H	-2.349284	0.969781	2.382521
H	-1.246072	2.964256	-1.234816
H	-0.036824	0.397508	2.801402
H	1.097866	2.412186	-0.819663
H	2.685394	1.552420	0.472176
H	4.509084	-0.288796	2.718700
H	9.365346	2.050580	1.770759
H	8.521300	-2.121797	1.134214
H	10.147066	-0.293178	1.540694

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	1.732284
F2	C30	1.334582
F3	C31	1.336365
O4	C20	1.422532
O4	N7	1.372367
O5	C27	1.216951
O6	C29	1.216793
N7	C13	1.274826
N8	C24	1.399934
N8	H50	1.015601
N8	C27	1.344864
N9	H51	1.012716
N9	C27	1.404467
N9	C29	1.359434
C10	H35	1.083240
C10	C12	1.505941
C10	C11	1.505613
C10	C13	1.474589
C11	H36	1.082486
C11	C12	1.487872
C11	H37	1.081854
C12	H39	1.082802
C12	H38	1.081821
C13	C14	1.483203
C14	C16	1.390093
C14	C15	1.391282
C15	H40	1.082556
C15	C17	1.385792
C16	H41	1.082447
C16	C18	1.387116
C17	C19	1.386186
C17	H42	1.081405
C18	H43	1.081451
C18	C19	1.385409
C20	C21	1.501150
C20	H45	1.092822
C20	H44	1.090827
C21	C22	1.390801
C21	C23	1.391648
C22	C25	1.387311
C22	H46	1.082612
C23	H47	1.083467
C23	C26	1.382528
C24	C25	1.394879
C24	C26	1.396251
C25	H48	1.076957
C26	H49	1.083660
C28	C31	1.387730
C28	C29	1.491635
C28	C30	1.388768
C30	C32	1.377874
C31	C33	1.378925
C32	H52	1.081296
C32	C34	1.387391
C33	C34	1.386519
C33	H53	1.081346
C34	H54	1.080989

Solvation input


CPCM Dielectric	-0.04893643Eh
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	-2014.65166658	Eh
Nuclear Repulsion	3292.01840421	Eh
Electronic Energy	-5306.67007079	Eh
One Electron Energy	-9304.22415926	Eh
Two Electron Energy	3997.55408848	Eh
Potential Energy	-4022.30052728	Eh
Kinetic Energy	2007.64886070	Eh
Virial Ratio	2.00348806
Dispersion correction	-0.025219214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.93004	31.16434	2.23431
y	-3.66887	3.02237	-0.64649
z	11.56797	-11.01432	0.55365
μ [Debye]			6.07730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65166658	Eh
Final Single Point Energy	-2014.67688579
CPCM Dielectric	-0.04893643	Eh
Nuclear Repulsion	3292.01840421	Eh
Dispersion correction	-0.025219214	Eh

Report data

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