Flucycloxuron_Z_CONF104_water

Title:	Flucycloxuron_Z_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343721
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_Z_CONF104_water
Cl	5.929043	4.704287	0.186076
F	-6.923186	-0.489579	-1.372998
F	-5.039153	1.760677	2.258245
O	3.911283	-2.980472	-0.510652
O	-2.535123	0.192291	-2.665022
O	-4.119280	-0.764687	1.038842
N	4.134241	-1.636970	-0.606011
N	-2.127286	-1.053144	-0.792704
N	-4.048766	0.246410	-1.003108
C	5.228791	-1.985568	1.545226
C	5.173639	-1.453823	2.942736
C	4.211697	-2.514389	2.516792
C	4.768020	-1.163816	0.396028
C	5.042929	0.285419	0.350195
C	4.145250	1.169395	-0.248430
C	6.218516	0.795817	0.898078
C	4.411455	2.527077	-0.302038
C	6.502629	2.150600	0.842398
C	5.592152	3.006746	0.243618
C	3.022978	-3.397893	-1.537682
C	1.656493	-2.797561	-1.380828
C	0.946225	-2.939516	-0.190459
C	1.074461	-2.062250	-2.401636
C	-0.872215	-1.610040	-1.066762
C	-0.294980	-2.355768	-0.033855
C	-0.177709	-1.475347	-2.266028
C	-2.840746	-0.207563	-1.556953
C	-5.936089	0.615833	0.432174
C	-4.620062	-0.044519	0.195345
C	-7.055649	0.351697	-0.343150
C	-6.105212	1.478803	1.506159
C	-8.290406	0.905585	-0.079749
C	-7.315028	2.068472	1.801323
C	-8.406604	1.768684	0.999217
H	6.050525	-2.656968	1.315523
H	4.783857	-0.454902	3.093751
H	5.980728	-1.722373	3.611372
H	4.346330	-3.522927	2.884973
H	3.178261	-2.224847	2.371375
H	3.217169	0.800612	-0.663887
H	6.932263	0.132744	1.369105
H	3.699677	3.201649	-0.758034
H	7.423316	2.529333	1.264611
H	3.434419	-3.161822	-2.523311
H	2.990344	-4.484504	-1.441821
H	1.363256	-3.509949	0.631020
H	1.607001	-1.933596	-3.336372
H	-0.827273	-2.475483	0.902891
H	-0.581336	-0.918833	-3.094783
H	-2.516592	-1.270667	0.119394
H	-4.541113	0.889006	-1.612193
H	-9.140678	0.665098	-0.702896
H	-7.401807	2.746704	2.638991
H	-9.365518	2.216423	1.219596

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	1.731604
F2	C30	1.336368
F3	C31	1.334754
O4	N7	1.365211
O4	C20	1.420604
O5	C27	1.217007
O6	C29	1.216927
N7	C13	1.276571
N8	H50	1.015282
N8	C24	1.400159
N8	C27	1.344659
N9	C29	1.359157
N9	H51	1.013074
N9	C27	1.404332
C10	C13	1.486016
C10	H35	1.085720
C10	C11	1.496272
C10	C12	1.502688
C11	H37	1.081936
C11	C12	1.493841
C11	H36	1.082857
C12	H39	1.083038
C12	H38	1.082050
C13	C14	1.475791
C14	C16	1.393803
C14	C15	1.394845
C15	C17	1.384572
C15	H40	1.081638
C16	C18	1.385373
C16	H41	1.082112
C17	C19	1.386315
C17	H42	1.081484
C18	H43	1.081373
C18	C19	1.385818
C20	H44	1.093836
C20	C21	1.500761
C20	H45	1.091319
C21	C23	1.386179
C21	C22	1.393417
C22	C25	1.380535
C22	H46	1.083576
C23	H47	1.083458
C23	C26	1.389523
C24	C26	1.392379
C24	C25	1.398645
C25	H48	1.084048
C26	H49	1.076781
C28	C29	1.491335
C28	C31	1.388079
C28	C30	1.387195
C30	C32	1.378694
C31	C33	1.377856
C32	H52	1.081253
C32	C34	1.386582
C33	C34	1.387366
C33	H53	1.081303
C34	H54	1.080996

Solvation input


CPCM Dielectric	-0.04800368Eh
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	-2014.65212498	Eh
Nuclear Repulsion	3329.71179953	Eh
Electronic Energy	-5344.36392451	Eh
One Electron Energy	-9379.47791040	Eh
Two Electron Energy	4035.11398588	Eh
Potential Energy	-4022.30759787	Eh
Kinetic Energy	2007.65547289	Eh
Virial Ratio	2.00348499
Dispersion correction	-0.025767876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.29249	-24.40286	-2.11037
y	-21.83752	21.71951	-0.11800
z	5.65573	-4.30634	1.34939
μ [Debye]			6.37400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65212498	Eh
Final Single Point Energy	-2014.67789286
CPCM Dielectric	-0.04800368	Eh
Nuclear Repulsion	3329.71179953	Eh
Dispersion correction	-0.025767876	Eh

Report data

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