Flucycloxuron_Z_CONF16_water

Title:	Flucycloxuron_Z_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343699
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_CONF16_water
Cl	5.293360	4.882164	-0.781629
F	-5.274415	0.845669	2.338487
F	-6.315031	1.097846	-2.201267
O	3.992205	-2.960158	-0.244772
O	-3.281579	-2.905012	0.755784
O	-3.649740	0.828799	-0.989153
N	4.093392	-1.630404	-0.524689
N	-2.111078	-1.328481	-0.409068
N	-4.317260	-0.973878	0.236942
C	5.568733	-1.627661	1.416902
C	5.737246	-0.925780	2.727363
C	4.801806	-2.085717	2.626176
C	4.837373	-0.990723	0.291479
C	4.944551	0.459795	0.038154
C	3.867994	1.173808	-0.489523
C	6.129135	1.142502	0.308461
C	3.968483	2.531009	-0.744191
C	6.246560	2.498848	0.050647
C	5.161267	3.183331	-0.472737
C	3.076773	-3.570705	-1.153193
C	1.682889	-3.046221	-0.981558
C	1.178991	-2.065553	-1.829803
C	0.886453	-3.469092	0.076473
C	-0.872516	-1.963617	-0.566567
C	-0.081354	-1.532196	-1.630894
C	-0.378307	-2.942721	0.293751
C	-3.197038	-1.818292	0.214562
C	-5.762384	0.933389	0.059379
C	-4.472354	0.272312	-0.285935
C	-6.113118	1.222787	1.369822
C	-6.629887	1.367141	-0.933255
C	-7.268602	1.898513	1.699848
C	-7.801430	2.037009	-0.654411
C	-8.110047	2.299083	0.672894
H	6.382592	-2.276376	1.107525
H	5.303217	0.060024	2.838459
H	6.676185	-1.059716	3.248077
H	5.087207	-3.029355	3.072145
H	3.739526	-1.878818	2.657333
H	2.930801	0.671606	-0.690105
H	6.981024	0.614872	0.716751
H	3.121014	3.072163	-1.142370
H	7.176058	3.011283	0.257631
H	3.419677	-3.432463	-2.182031
H	3.129951	-4.634333	-0.919408
H	1.775822	-1.711642	-2.661086
H	1.256107	-4.226542	0.757831
H	-0.455568	-0.769527	-2.304232
H	-0.950369	-3.288955	1.139907
H	-2.227360	-0.447499	-0.900104
H	-5.100326	-1.368296	0.745041
H	-7.501992	2.109831	2.734390
H	-8.457947	2.346072	-1.456137
H	-9.023040	2.827056	0.910496

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	1.731732
F2	C30	1.335647
F3	C31	1.333982
O4	N7	1.362658
O4	C20	1.426889
O5	C27	1.216975
O6	C29	1.216917
N7	C13	1.276256
N8	H50	1.015267
N8	C27	1.344670
N8	C24	1.400800
N9	C27	1.403009
N9	H51	1.013372
N9	C29	1.360310
C10	C11	1.496109
C10	C13	1.485649
C10	H35	1.085777
C10	C12	1.503441
C11	H36	1.082836
C11	H37	1.081984
C11	C12	1.493566
C12	H39	1.082690
C12	H38	1.082033
C13	C14	1.476368
C14	C16	1.393698
C14	C15	1.395433
C15	C17	1.384539
C15	H40	1.082022
C16	C18	1.385616
C16	H41	1.082039
C17	C19	1.386342
C17	H42	1.081479
C18	H43	1.081387
C18	C19	1.385752
C20	C21	1.499151
C20	H44	1.093253
C20	H45	1.090315
C21	C22	1.391094
C21	C23	1.390165
C22	C25	1.382933
C22	H46	1.082817
C23	C26	1.387045
C23	H47	1.083800
C24	C25	1.394580
C24	C26	1.393928
C25	H48	1.084013
C26	H49	1.078477
C28	C30	1.387093
C28	C29	1.490115
C28	C31	1.387813
C30	C32	1.378646
C31	C33	1.378039
C32	C34	1.386766
C32	H52	1.081390
C33	H53	1.081341
C33	C34	1.387684
C34	H54	1.081095

Solvation input


CPCM Dielectric	-0.04846729Eh
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	-2014.65152469	Eh
Nuclear Repulsion	3334.49193875	Eh
Electronic Energy	-5349.14346344	Eh
One Electron Energy	-9389.07507986	Eh
Two Electron Energy	4039.93161642	Eh
Potential Energy	-4022.31564555	Eh
Kinetic Energy	2007.66412086	Eh
Virial Ratio	2.00348036
Dispersion correction	-0.025660807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39790	-27.11078	-1.71288
y	-21.04900	21.63656	0.58756
z	8.64971	-7.75939	0.89032
μ [Debye]			5.12906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65152469	Eh
Final Single Point Energy	-2014.6771855
CPCM Dielectric	-0.04846729	Eh
Nuclear Repulsion	3334.49193875	Eh
Dispersion correction	-0.025660807	Eh

Report data

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