Flucycloxuron_E_CONF330_water

Title:	Flucycloxuron_E_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343863
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_CONF330_water
Cl	-6.539351	-2.146392	-5.136399
F	6.565443	2.106650	2.705902
F	6.499576	-1.209952	-0.570304
O	-3.990622	1.203909	-0.457104
O	2.283774	0.368590	2.979515
O	4.681652	1.111851	-0.307908
N	-4.121987	0.391293	0.641297
N	2.234643	1.226132	0.862069
N	4.216531	0.483559	1.833136
C	-4.888437	-1.646364	1.501637
C	-6.111503	-2.518671	1.600901
C	-4.792745	-3.134559	1.292109
C	-4.700590	-0.713010	0.375371
C	-5.163174	-1.079276	-0.985557
C	-6.480793	-0.853398	-1.367603
C	-4.272927	-1.629297	-1.902451
C	-6.912625	-1.180051	-2.644567
C	-4.691619	-1.962345	-3.180899
C	-6.010761	-1.732761	-3.539394
C	-3.268828	2.379213	-0.107157
C	-1.821694	2.103364	0.173900
C	-1.353082	1.977527	1.475420
C	-0.913872	1.928891	-0.867390
C	0.869830	1.497551	0.699862
C	-0.025063	1.684927	1.750888
C	0.411621	1.630716	-0.612308
C	2.831699	0.686575	1.940288
C	6.489256	0.457018	1.058438
C	5.047572	0.719210	0.784057
C	7.214653	1.185082	1.989074
C	7.186777	-0.480451	0.310831
C	8.569134	1.009626	2.178279
C	8.537561	-0.700656	0.469423
C	9.221875	0.059188	1.407729
H	-4.496206	-1.270364	2.438738
H	-6.847452	-2.468570	0.808831
H	-6.528678	-2.652915	2.590034
H	-4.289696	-3.703014	2.062933
H	-4.625815	-3.498453	0.286049
H	-7.182268	-0.417496	-0.667789
H	-3.243090	-1.807232	-1.620205
H	-7.939402	-1.000327	-2.932563
H	-3.994090	-2.391983	-3.886844
H	-3.375475	3.031030	-0.975201
H	-3.741915	2.874613	0.745166
H	-2.034468	2.120625	2.305064
H	-1.241391	2.031617	-1.895155
H	0.291737	1.619916	2.779059
H	1.102095	1.503023	-1.437649
H	2.815422	1.351825	0.038704
H	4.628508	0.102018	2.676366
H	9.100910	1.604990	2.907797
H	9.043294	-1.447660	-0.126841
H	10.283554	-0.094480	1.541846

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	1.732317
F2	C30	1.335891
F3	C31	1.334472
O4	C20	1.422951
O4	N7	1.372620
O5	C27	1.217099
O6	C29	1.216738
N7	C13	1.274748
N8	C24	1.400962
N8	H50	1.015398
N8	C27	1.345420
N9	H51	1.013082
N9	C27	1.403730
N9	C29	1.358943
C10	H35	1.083226
C10	C12	1.505916
C10	C11	1.505544
C10	C13	1.474758
C11	H36	1.082361
C11	H37	1.081869
C11	C12	1.487882
C12	H39	1.082793
C12	H38	1.081836
C13	C14	1.483327
C14	C15	1.390360
C14	C16	1.391315
C15	H40	1.082505
C15	C17	1.387018
C16	H41	1.082538
C16	C18	1.385876
C17	H42	1.081440
C17	C19	1.385483
C18	C19	1.386132
C18	H43	1.081431
C20	C21	1.499761
C20	H45	1.093475
C20	H44	1.090752
C21	C22	1.389024
C21	C23	1.392432
C22	C25	1.387491
C22	H46	1.083085
C23	H47	1.083569
C23	C26	1.382356
C24	C26	1.396237
C24	C25	1.393054
C25	H48	1.077833
C26	H49	1.083627
C28	C31	1.387191
C28	C29	1.490799
C28	C30	1.386492
C30	C32	1.378841
C31	C33	1.377773
C32	C34	1.386777
C32	H52	1.081407
C33	C34	1.387828
C33	H53	1.081347
C34	H54	1.081094

Solvation input


CPCM Dielectric	-0.05047526Eh
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	-2014.65247726	Eh
Nuclear Repulsion	3289.19426050	Eh
Electronic Energy	-5303.84673776	Eh
One Electron Energy	-9298.69421392	Eh
Two Electron Energy	3994.84747616	Eh
Potential Energy	-4022.31190823	Eh
Kinetic Energy	2007.65943097	Eh
Virial Ratio	2.00348318
Dispersion correction	-0.025240567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.61256	26.98166	2.36910
y	-2.29459	1.77711	-0.51748
z	12.32684	-11.65879	0.66805
μ [Debye]			6.39337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65247726	Eh
Final Single Point Energy	-2014.67771783
CPCM Dielectric	-0.05047526	Eh
Nuclear Repulsion	3289.1942605	Eh
Dispersion correction	-0.025240567	Eh

Report data

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