Flucycloxuron_E_CONF345_water

Title:	Flucycloxuron_E_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343852
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_CONF345_water
Cl	-2.291582	-1.664155	-5.037126
F	6.209258	2.350806	0.648081
F	4.791673	-2.065738	1.205979
O	-4.877943	1.538271	-0.258822
O	1.379650	0.198663	3.112408
O	3.658857	1.220324	-0.190244
N	-5.131102	0.558632	0.685679
N	1.247538	1.225579	1.074073
N	3.252485	0.354847	1.878591
C	-5.155763	-1.727434	1.186355
C	-5.575707	-3.078112	0.668857
C	-4.228470	-2.912054	1.274800
C	-4.855983	-0.614767	0.267592
C	-4.233673	-0.890246	-1.050915
C	-2.850671	-0.814870	-1.185242
C	-5.009857	-1.209349	-2.158733
C	-2.246565	-1.053371	-2.409447
C	-4.417575	-1.450911	-3.389729
C	-3.039228	-1.368048	-3.502396
C	-4.231612	2.645542	0.359959
C	-2.783908	2.343488	0.611053
C	-1.837222	2.525810	-0.393431
C	-2.361438	1.774382	1.805136
C	-0.107280	1.567731	0.992467
C	-0.520569	2.149977	-0.208731
C	-1.043911	1.386729	2.009097
C	1.881335	0.585905	2.073171
C	5.448428	0.160388	0.928262
C	4.038384	0.628573	0.803388
C	6.500866	1.057872	0.801694
C	5.782845	-1.175759	1.101285
C	7.821146	0.667302	0.855416
C	7.088077	-1.616982	1.147612
C	8.103175	-0.680437	1.025593
H	-5.613060	-1.408545	2.114994
H	-5.638319	-3.222748	-0.401922
H	-6.339913	-3.593796	1.234859
H	-4.048952	-3.312137	2.263745
H	-3.367847	-2.937620	0.618504
H	-2.233209	-0.569569	-0.329854
H	-6.087019	-1.268971	-2.069905
H	-1.171248	-0.990489	-2.504866
H	-5.029171	-1.697565	-4.246752
H	-4.341144	3.471071	-0.344403
H	-4.747961	2.916170	1.285622
H	-2.129656	2.967986	-1.338346
H	-3.071815	1.623959	2.608775
H	0.197286	2.306284	-1.005219
H	-0.771646	0.953279	2.956583
H	1.814787	1.473850	0.269295
H	3.687247	-0.100478	2.671982
H	8.611033	1.400464	0.766444
H	7.304493	-2.668997	1.272958
H	9.133167	-1.006283	1.063385

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	1.732643
F2	C30	1.334283
F3	C31	1.336206
O4	C20	1.423616
O4	N7	1.384147
O5	C27	1.217234
O6	C29	1.217175
N7	C13	1.275677
N8	C24	1.399735
N8	H50	1.015420
N8	C27	1.345020
N9	H51	1.012822
N9	C27	1.404030
N9	C29	1.359641
C10	C12	1.506990
C10	C11	1.506150
C10	H35	1.083135
C10	C13	1.473778
C11	H37	1.081804
C11	C12	1.486536
C11	H36	1.082316
C12	H39	1.082613
C12	H38	1.081807
C13	C14	1.483785
C14	C16	1.389802
C14	C15	1.391553
C15	H40	1.083107
C15	C17	1.385823
C16	C18	1.387264
C16	H41	1.082462
C17	C19	1.386317
C17	H42	1.081372
C18	C19	1.385424
C18	H43	1.081377
C20	H45	1.093941
C20	C21	1.500044
C20	H44	1.090698
C21	C23	1.388595
C21	C22	1.392280
C22	H46	1.083467
C22	C25	1.381644
C23	H47	1.083097
C23	C26	1.388435
C24	C26	1.394122
C24	C25	1.397389
C25	H48	1.083578
C26	H49	1.076911
C28	C31	1.388186
C28	C29	1.490978
C28	C30	1.388929
C30	C32	1.377886
C31	C33	1.378570
C32	H52	1.081371
C32	C34	1.387408
C33	H53	1.081334
C33	C34	1.386517
C34	H54	1.080966

Solvation input


CPCM Dielectric	-0.04900284Eh
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	-2014.65046250	Eh
Nuclear Repulsion	3461.41562351	Eh
Electronic Energy	-5476.06608601	Eh
One Electron Energy	-9642.57901739	Eh
Two Electron Energy	4166.51293139	Eh
Potential Energy	-4022.29394385	Eh
Kinetic Energy	2007.64348135	Eh
Virial Ratio	2.00349015
Dispersion correction	-0.028632016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.59481	32.16539	2.57058
y	-3.44351	2.31928	-1.12423
z	11.54474	-11.09684	0.44789
μ [Debye]			7.22175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6504625	Eh
Final Single Point Energy	-2014.67909452
CPCM Dielectric	-0.04900284	Eh
Nuclear Repulsion	3461.41562351	Eh
Dispersion correction	-0.028632016	Eh

Report data

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