Flucycloxuron_E_CONF359_water

Title:	Flucycloxuron_E_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343839
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_CONF359_water
Cl	-2.094097	-1.556852	-4.655026
F	4.849644	-1.251510	2.944900
F	5.802282	1.502050	-0.702116
O	-5.051337	1.350201	0.111099
O	1.370507	0.347353	-1.333481
O	3.439184	1.197350	2.143967
N	-5.124134	0.364756	1.084377
N	1.166286	1.404955	0.678464
N	3.153341	0.371597	0.038232
C	-4.832017	-1.895344	1.614739
C	-5.192457	-3.266301	1.100849
C	-3.832351	-3.021254	1.647868
C	-4.691558	-0.765553	0.678781
C	-4.065745	-0.981776	-0.649419
C	-4.836469	-1.204460	-1.784924
C	-2.680417	-0.941053	-0.763333
C	-4.234989	-1.386574	-3.020926
C	-2.066278	-1.116743	-1.993707
C	-2.852660	-1.338510	-3.112313
C	-4.422155	2.512090	0.637741
C	-2.933729	2.327107	0.669663
C	-2.275845	1.944655	1.832441
C	-2.194208	2.428315	-0.504737
C	-0.201550	1.720460	0.629093
C	-0.923688	1.643187	1.816140
C	-0.839771	2.142093	-0.534849
C	1.826030	0.706041	-0.262351
C	5.281510	0.136620	1.118092
C	3.876812	0.631592	1.159967
C	5.731261	-0.777387	2.061068
C	6.210793	0.605954	0.201480
C	7.033832	-1.225136	2.096106
C	7.527437	0.197634	0.203949
C	7.927028	-0.725199	1.159017
H	-5.265882	-1.615082	2.566810
H	-5.293417	-3.397813	0.030883
H	-5.898690	-3.834915	1.690807
H	-3.588246	-3.414759	2.625593
H	-3.000900	-2.997327	0.955926
H	-5.915921	-1.236219	-1.712396
H	-2.066394	-0.761327	0.110636
H	-4.841670	-1.556833	-3.899699
H	-0.988820	-1.070498	-2.071898
H	-4.702455	3.321913	-0.037108
H	-4.816579	2.743710	1.631563
H	-2.823110	1.868310	2.763994
H	-2.682573	2.737784	-1.421185
H	-0.427491	1.333854	2.728079
H	-0.294135	2.256405	-1.459605
H	1.634200	1.529747	1.569899
H	3.605283	-0.153575	-0.700684
H	7.343683	-1.948059	2.838119
H	8.224385	0.593446	-0.522040
H	8.954313	-1.061425	1.174487

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	1.732932
F2	C30	1.335365
F3	C31	1.336546
O4	C20	1.422395
O4	N7	1.386965
O5	C27	1.217981
O6	C29	1.216493
N7	C13	1.276412
N8	H50	1.014482
N8	C27	1.344945
N8	C24	1.404620
N9	H51	1.012943
N9	C27	1.401413
N9	C29	1.359889
C10	C12	1.506022
C10	C11	1.507821
C10	H35	1.083155
C10	C13	1.473830
C11	H37	1.081729
C11	C12	1.486326
C11	H36	1.082735
C12	H39	1.081974
C12	H38	1.081841
C13	C14	1.484085
C14	C15	1.390315
C14	C16	1.390600
C15	C17	1.386595
C15	H40	1.082352
C16	H41	1.083119
C16	C18	1.386309
C17	C19	1.386180
C17	H42	1.081338
C18	H43	1.081281
C18	C19	1.385228
C20	C21	1.500217
C20	H45	1.094029
C20	H44	1.090781
C21	C22	1.389652
C21	C23	1.391528
C22	H46	1.083106
C22	C25	1.385452
C23	H47	1.083581
C23	C26	1.384677
C24	C26	1.392789
C24	C25	1.391594
C25	H48	1.083296
C26	H49	1.079796
C28	C30	1.388124
C28	C29	1.489942
C28	C31	1.387090
C30	C32	1.377824
C31	C33	1.378507
C32	H52	1.081299
C32	C34	1.387758
C33	H53	1.081417
C33	C34	1.386884
C34	H54	1.081019

Solvation input


CPCM Dielectric	-0.04931571Eh
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	-2014.64949055	Eh
Nuclear Repulsion	3522.90088592	Eh
Electronic Energy	-5537.55037647	Eh
One Electron Energy	-9766.09998580	Eh
Two Electron Energy	4228.54960933	Eh
Potential Energy	-4022.31152815	Eh
Kinetic Energy	2007.66203760	Eh
Virial Ratio	2.00348039
Dispersion correction	-0.030401550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.43231	31.02857	2.59626
y	-4.31751	3.11069	-1.20682
z	12.55466	-11.50063	1.05403
μ [Debye]			7.75475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64949055	Eh
Final Single Point Energy	-2014.6798921
CPCM Dielectric	-0.04931571	Eh
Nuclear Repulsion	3522.90088592	Eh
Dispersion correction	-0.030401550	Eh

Report data

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