Flucycloxuron_E_CONF188_water

Title:	Flucycloxuron_E_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343930
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_CONF188_water
Cl	-5.589281	-1.567082	-5.685866
F	6.112190	0.585677	3.750271
F	6.312358	-0.166913	-0.850879
O	-4.327501	1.027762	0.130223
O	2.828437	2.863595	-0.355495
O	3.945281	-0.334802	2.016448
N	-4.332702	-0.121681	0.876836
N	1.976619	1.147884	0.887157
N	4.271036	1.435216	0.616887
C	-4.831098	-2.431643	0.953193
C	-4.753069	-2.500651	2.444819
C	-6.080367	-2.631739	1.777696
C	-4.652431	-1.161763	0.213646
C	-4.888379	-1.211622	-1.248064
C	-6.055346	-1.793180	-1.736394
C	-3.937455	-0.746047	-2.155225
C	-6.284551	-1.896311	-3.099833
C	-4.146184	-0.858798	-3.519431
C	-5.323552	-1.428266	-3.980487
C	-3.653664	2.062773	0.835777
C	-2.167544	1.860574	0.851521
C	-1.544809	1.175803	1.890594
C	-1.379310	2.306584	-0.203268
C	0.605062	1.429512	0.826820
C	-0.178152	0.963622	1.882308
C	-0.008010	2.099138	-0.229589
C	2.967421	1.874464	0.339428
C	6.166502	0.218476	1.447409
C	4.688060	0.398136	1.390480
C	6.827599	0.277430	2.666379
C	6.930579	-0.086024	0.330743
C	8.182385	0.058108	2.787037
C	8.286148	-0.328554	0.402130
C	8.902951	-0.250408	1.641811
H	-4.490872	-3.304243	0.407391
H	-4.544001	-1.591174	2.990523
H	-4.303432	-3.390135	2.865898
H	-6.554000	-3.603766	1.738935
H	-6.764929	-1.795858	1.846927
H	-6.804193	-2.167910	-1.050590
H	-3.010222	-0.312185	-1.805382
H	-7.200319	-2.341507	-3.463996
H	-3.395649	-0.504864	-4.212934
H	-3.911762	2.976904	0.299933
H	-4.048443	2.143038	1.852333
H	-2.129092	0.811433	2.726109
H	-1.839949	2.832658	-1.030971
H	0.289787	0.436502	2.705328
H	0.558592	2.448809	-1.077937
H	2.255144	0.409559	1.525819
H	4.983483	2.009402	0.182665
H	8.663645	0.125964	3.752948
H	8.845002	-0.576535	-0.489852
H	9.965603	-0.433782	1.717741

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	1.731531
F2	C30	1.334784
F3	C31	1.336028
O4	C20	1.422361
O4	N7	1.370648
O5	C27	1.216805
O6	C29	1.216863
N7	C13	1.274291
N8	C24	1.401472
N8	C27	1.345219
N8	H50	1.015179
N9	H51	1.012827
N9	C27	1.403330
N9	C29	1.359371
C10	C11	1.495259
C10	C12	1.510138
C10	H35	1.084013
C10	C13	1.480354
C11	H36	1.081041
C11	H37	1.081972
C11	C12	1.491294
C12	H39	1.082643
C12	H38	1.081974
C13	C14	1.481470
C14	C16	1.394259
C14	C15	1.392296
C15	H40	1.082368
C15	C17	1.386411
C16	H41	1.081844
C16	C18	1.384680
C17	C19	1.384968
C17	H42	1.081409
C18	C19	1.386745
C18	H43	1.081443
C20	C21	1.499895
C20	H45	1.093471
C20	H44	1.090586
C21	C22	1.391540
C21	C23	1.390258
C22	C25	1.383055
C22	H46	1.082699
C23	H47	1.083529
C23	C26	1.387152
C24	C25	1.394465
C24	C26	1.392931
C25	H48	1.083598
C26	H49	1.078426
C28	C31	1.386895
C28	C29	1.490406
C28	C30	1.387953
C30	C32	1.377718
C31	C33	1.378943
C32	H52	1.081295
C32	C34	1.387782
C33	H53	1.081408
C33	C34	1.386853
C34	H54	1.081028

Solvation input


CPCM Dielectric	-0.04829301Eh
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	-2014.65097724	Eh
Nuclear Repulsion	3306.54141804	Eh
Electronic Energy	-5321.19239528	Eh
One Electron Energy	-9333.13807033	Eh
Two Electron Energy	4011.94567505	Eh
Potential Energy	-4022.31543650	Eh
Kinetic Energy	2007.66445926	Eh
Virial Ratio	2.00347992
Dispersion correction	-0.025474914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.08627	28.40455	2.31828
y	-3.90129	2.84904	-1.05225
z	15.58585	-14.57882	1.00703
μ [Debye]			6.95903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65097724	Eh
Final Single Point Energy	-2014.67645215
CPCM Dielectric	-0.04829301	Eh
Nuclear Repulsion	3306.54141804	Eh
Dispersion correction	-0.025474914	Eh

Report data

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