Flucycloxuron_E_CONF361_water

Title:	Flucycloxuron_E_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343837
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_CONF361_water
Cl	-5.389342	-2.756285	-5.176167
F	6.358762	1.900179	3.064654
F	6.110072	-1.398308	-0.233368
O	-4.275953	1.170656	-0.434935
O	2.861118	3.378764	0.528456
O	3.955148	-0.507146	1.431298
N	-4.570023	0.449883	0.701976
N	1.994600	1.312957	0.948454
N	4.295229	1.699275	0.969801
C	-5.389760	-1.561359	1.584588
C	-6.569000	-2.493612	1.480437
C	-5.194300	-3.054616	1.560852
C	-4.996778	-0.722799	0.437851
C	-5.111457	-1.247660	-0.944894
C	-4.074082	-1.993116	-1.494672
C	-6.237414	-0.975427	-1.714236
C	-4.154806	-2.463735	-2.796363
C	-6.332008	-1.441880	-3.016337
C	-5.284893	-2.179652	-3.546027
C	-3.527879	2.321129	-0.108322
C	-2.083952	2.028380	0.199262
C	-1.332506	2.952913	0.916258
C	-1.454549	0.872324	-0.247909
C	0.638446	1.598498	0.702408
C	0.014180	2.749887	1.171586
C	-0.108735	0.659183	0.001523
C	2.995175	2.198933	0.800361
C	6.181615	0.272383	1.397021
C	4.704621	0.439510	1.281092
C	6.960974	0.991496	2.292439
C	6.833371	-0.688909	0.634304
C	8.317564	0.788256	2.430239
C	8.189636	-0.914899	0.721420
C	8.924500	-0.167466	1.630047
H	-5.247017	-1.076001	2.542355
H	-7.087986	-2.553891	0.532165
H	-7.212066	-2.563014	2.347614
H	-4.875085	-3.513599	2.486964
H	-4.775635	-3.506972	0.671218
H	-3.191109	-2.210537	-0.907261
H	-7.052084	-0.395282	-1.300047
H	-3.342449	-3.041115	-3.216120
H	-7.210934	-1.225255	-3.608014
H	-3.595423	2.959399	-0.992252
H	-3.992498	2.865649	0.719440
H	-1.806314	3.850947	1.294153
H	-2.001362	0.124971	-0.807897
H	0.557143	3.477485	1.756433
H	0.366848	-0.244039	-0.360037
H	2.248035	0.337062	1.056943
H	5.009228	2.398946	0.806361
H	8.884330	1.361424	3.150794
H	8.660122	-1.658453	0.093018
H	9.988456	-0.336752	1.718836

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	1.732274
F2	C30	1.335919
F3	C31	1.333890
O4	N7	1.377882
O4	C20	1.410631
O5	C27	1.218156
O6	C29	1.216729
N7	C13	1.275565
N8	C24	1.407560
N8	C27	1.344632
N8	H50	1.014086
N9	H51	1.012940
N9	C27	1.403035
N9	C29	1.360703
C10	C12	1.506182
C10	C11	1.506834
C10	C13	1.473982
C10	H35	1.083174
C11	H36	1.082682
C11	C12	1.486941
C11	H37	1.081826
C12	H39	1.082292
C12	H38	1.081780
C13	C14	1.483447
C14	C16	1.390603
C14	C15	1.390722
C15	H40	1.082573
C15	C17	1.386506
C16	C18	1.386360
C16	H41	1.082501
C17	C19	1.385567
C17	H42	1.081428
C18	H43	1.081443
C18	C19	1.386120
C20	H45	1.094332
C20	C21	1.505070
C20	H44	1.092375
C21	C23	1.390171
C21	C22	1.390509
C22	H46	1.083404
C22	C25	1.385632
C23	C26	1.385229
C23	H47	1.082186
C24	C25	1.391234
C24	C26	1.389904
C25	H48	1.079932
C26	H49	1.082920
C28	C29	1.490933
C28	C31	1.389462
C28	C30	1.387911
C30	C32	1.378634
C31	C33	1.377721
C32	C34	1.386392
C32	H52	1.081177
C33	H53	1.081258
C33	C34	1.387186
C34	H54	1.080992

Solvation input


CPCM Dielectric	-0.05268479Eh
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	-2014.65214337	Eh
Nuclear Repulsion	3304.30422895	Eh
Electronic Energy	-5318.95637232	Eh
One Electron Energy	-9328.58118038	Eh
Two Electron Energy	4009.62480806	Eh
Potential Energy	-4022.30091677	Eh
Kinetic Energy	2007.64877340	Eh
Virial Ratio	2.00348834
Dispersion correction	-0.025997419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.95593	29.88310	1.92717
y	-1.18709	0.12208	-1.06501
z	11.72437	-10.91242	0.81195
μ [Debye]			5.96511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65214337	Eh
Final Single Point Energy	-2014.67814079
CPCM Dielectric	-0.05268479	Eh
Nuclear Repulsion	3304.30422895	Eh
Dispersion correction	-0.025997419	Eh

Report data

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