Flucycloxuron_E_CONF160_water

Title:	Flucycloxuron_E_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343933
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_CONF160_water
Cl	-5.440689	0.282402	-5.961776
F	6.444096	1.135105	-0.300888
F	5.921741	-1.154183	3.738633
O	-4.474734	1.212118	0.362198
O	2.224090	-0.526104	-0.718362
O	4.151292	0.865543	2.664204
N	-4.628313	-0.080547	0.805909
N	1.879937	0.660010	1.204209
N	3.978898	-0.179637	0.647407
C	-5.030089	-2.341615	0.241417
C	-3.778044	-3.130033	0.547905
C	-4.762832	-2.833815	1.627890
C	-4.898758	-0.912060	-0.121383
C	-5.043568	-0.581456	-1.557428
C	-5.939393	0.384737	-2.010146
C	-4.280110	-1.281941	-2.488692
C	-6.070301	0.648936	-3.364088
C	-4.389603	-1.015916	-3.844338
C	-5.287959	-0.050876	-4.269510
C	-3.686182	1.942628	1.278823
C	-2.232450	1.559084	1.230600
C	-1.441098	1.662088	2.369194
C	-1.628251	1.136572	0.052337
C	0.505823	0.928401	1.145154
C	-0.092187	1.358492	2.330103
C	-0.277913	0.822017	-0.002442
C	2.620614	-0.031544	0.320997
C	6.126861	-0.004487	1.716019
C	4.664044	0.279924	1.727988
C	6.976788	0.458855	0.721186
C	6.715866	-0.683502	2.775404
C	8.342091	0.270601	0.761165
C	8.073005	-0.907470	2.853449
C	8.880585	-0.418760	1.836798
H	-5.786399	-2.869422	-0.328296
H	-2.842483	-2.584751	0.553863
H	-3.713307	-4.137668	0.158845
H	-5.387619	-3.642294	1.984234
H	-4.490447	-2.110039	2.383680
H	-6.561717	0.927808	-1.311847
H	-3.582566	-2.041273	-2.159414
H	-6.775189	1.395108	-3.704188
H	-3.782823	-1.559911	-4.555061
H	-3.813147	2.987178	0.985388
H	-4.075252	1.839060	2.296515
H	-1.881669	1.981602	3.306137
H	-2.207843	1.048366	-0.858377
H	0.502263	1.445110	3.232088
H	0.142949	0.511966	-0.944737
H	2.352759	0.954114	2.053286
H	4.493747	-0.713215	-0.042779
H	8.969156	0.659420	-0.029336
H	8.488910	-1.450849	3.690751
H	9.948641	-0.578625	1.884226

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	1.731521
F2	C30	1.336305
F3	C31	1.334161
O4	N7	1.375300
O4	C20	1.412678
O5	C27	1.217410
O6	C29	1.217524
N7	C13	1.274529
N8	H50	1.015377
N8	C24	1.401325
N8	C27	1.344215
N9	C29	1.359513
N9	H51	1.012982
N9	C27	1.404781
C10	C12	1.495324
C10	C11	1.511011
C10	H35	1.084047
C10	C13	1.480709
C11	H37	1.082075
C11	H36	1.082886
C11	C12	1.491281
C12	H39	1.081325
C12	H38	1.082117
C13	C14	1.480707
C14	C15	1.393192
C14	C16	1.393126
C15	H40	1.081589
C15	C17	1.385676
C16	H41	1.082394
C16	C18	1.385833
C17	H42	1.081345
C17	C19	1.386212
C18	H43	1.081314
C18	C19	1.385322
C20	H44	1.092387
C20	C21	1.504250
C20	H45	1.094440
C21	C22	1.390411
C21	C23	1.389920
C22	H46	1.083538
C22	C25	1.383206
C23	C26	1.387573
C23	H47	1.083101
C24	C26	1.393749
C24	C25	1.395241
C25	H48	1.083721
C26	H49	1.077579
C28	C30	1.388076
C28	C29	1.490257
C28	C31	1.389347
C30	C32	1.378800
C31	C33	1.377708
C32	C34	1.386427
C32	H52	1.081334
C33	H53	1.081347
C33	C34	1.387300
C34	H54	1.080995

Solvation input


CPCM Dielectric	-0.04780833Eh
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	-2014.65074481	Eh
Nuclear Repulsion	3334.30233121	Eh
Electronic Energy	-5348.95307601	Eh
One Electron Energy	-9388.85688769	Eh
Two Electron Energy	4039.90381168	Eh
Potential Energy	-4022.28913234	Eh
Kinetic Energy	2007.63838753	Eh
Virial Ratio	2.00349284
Dispersion correction	-0.025933251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.82911	25.31163	2.48252
y	-7.75623	6.97387	-0.78236
z	12.69119	-11.84069	0.85050
μ [Debye]			6.96022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65074481	Eh
Final Single Point Energy	-2014.67667806
CPCM Dielectric	-0.04780833	Eh
Nuclear Repulsion	3334.30233121	Eh
Dispersion correction	-0.025933251	Eh

Report data

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