Flucycloxuron_E_CONF337_water

Title:	Flucycloxuron_E_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343858
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_CONF337_water
Cl	-3.401179	-2.957775	-4.733108
F	5.865275	1.474814	2.976004
F	5.767399	-0.508094	-1.250942
O	-4.649777	1.505433	-0.400815
O	1.508733	0.081661	2.618889
O	4.031784	1.613575	-0.278449
N	-4.899947	0.761933	0.733210
N	1.543219	1.445244	0.787696
N	3.478284	0.426019	1.586647
C	-5.189675	-1.366057	1.662173
C	-5.865864	-2.699721	1.487646
C	-4.428049	-2.650972	1.863010
C	-4.882051	-0.494200	0.514028
C	-4.529584	-1.091185	-0.796717
C	-5.514473	-1.539864	-1.668440
C	-3.191195	-1.204513	-1.162082
C	-5.174140	-2.111167	-2.885880
C	-2.837477	-1.777108	-2.373278
C	-3.835858	-2.228835	-3.222964
C	-3.957744	2.698422	-0.053234
C	-2.505866	2.422813	0.206167
C	-2.043847	2.121430	1.481910
C	-1.595271	2.386847	-0.845914
C	0.179155	1.739856	0.652153
C	-0.717350	1.788517	1.716858
C	-0.271121	2.052260	-0.630159
C	2.096840	0.637777	1.710154
C	5.765431	0.488457	0.860990
C	4.349498	0.908111	0.660713
C	6.487771	0.802359	2.003263
C	6.443723	-0.184563	-0.146751
C	7.816826	0.469605	2.157780
C	7.767931	-0.548475	-0.034585
C	8.447311	-0.211572	1.127447
H	-5.444457	-0.817634	2.560844
H	-6.120591	-3.025542	0.487735
H	-6.590384	-2.973171	2.243088
H	-4.144877	-2.893630	2.878487
H	-3.697473	-2.930907	1.114509
H	-6.559681	-1.446548	-1.402951
H	-2.413499	-0.853218	-0.495087
H	-5.947256	-2.459090	-3.557207
H	-1.795334	-1.868778	-2.647078
H	-4.077955	3.358819	-0.912838
H	-4.432379	3.172761	0.810208
H	-2.726251	2.156587	2.322138
H	-1.921968	2.622887	-1.851555
H	-0.398605	1.591299	2.728218
H	0.422371	2.029776	-1.462193
H	2.146797	1.752520	0.031561
H	3.845850	-0.195027	2.296802
H	8.346898	0.741580	3.060304
H	8.257190	-1.083701	-0.836683
H	9.488098	-0.484875	1.230946

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	1.732292
F2	C30	1.336384
F3	C31	1.334663
O4	C20	1.422303
O4	N7	1.378909
O5	C27	1.216936
O6	C29	1.216818
N7	C13	1.275238
N8	H50	1.015118
N8	C24	1.402084
N8	C27	1.345150
N9	H51	1.012484
N9	C27	1.403026
N9	C29	1.359699
C10	C13	1.474111
C10	H35	1.083186
C10	C12	1.507122
C10	C11	1.505440
C11	C12	1.486804
C11	H37	1.081849
C11	H36	1.082066
C12	H38	1.081787
C12	H39	1.082755
C13	C14	1.482793
C14	C16	1.391984
C14	C15	1.389683
C15	H40	1.082429
C15	C17	1.387218
C16	H41	1.083098
C16	C18	1.385632
C17	C19	1.385088
C17	H42	1.081406
C18	C19	1.386646
C18	H43	1.081403
C20	C21	1.500400
C20	H44	1.090639
C20	H45	1.093530
C21	C22	1.389897
C21	C23	1.391888
C22	H46	1.083002
C22	C25	1.387669
C23	H47	1.083402
C23	C26	1.382705
C24	C26	1.394514
C24	C25	1.392726
C25	H48	1.078583
C26	H49	1.083382
C28	C31	1.388732
C28	C29	1.490331
C28	C30	1.387479
C30	C32	1.378763
C31	C33	1.377875
C32	H52	1.081433
C32	C34	1.386759
C33	C34	1.387580
C33	H53	1.081297
C34	H54	1.081038

Solvation input


CPCM Dielectric	-0.05006409Eh
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	-2014.65102573	Eh
Nuclear Repulsion	3403.84930538	Eh
Electronic Energy	-5418.50033111	Eh
One Electron Energy	-9527.75657244	Eh
Two Electron Energy	4109.25624133	Eh
Potential Energy	-4022.31140462	Eh
Kinetic Energy	2007.66037889	Eh
Virial Ratio	2.00348199
Dispersion correction	-0.027273943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69102	31.16036	2.46935
y	-0.33934	-0.46343	-0.80277
z	12.87900	-12.25071	0.62829
μ [Debye]			6.79039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65102573	Eh
Final Single Point Energy	-2014.67829967
CPCM Dielectric	-0.05006409	Eh
Nuclear Repulsion	3403.84930538	Eh
Dispersion correction	-0.027273943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License