Flucycloxuron_Z_CONF163_water

Title:	Flucycloxuron_Z_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343697
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_CONF163_water
Cl	7.430870	4.312799	-0.086117
F	-7.163476	-1.002266	-1.233993
F	-5.744603	1.850315	2.172793
O	3.694814	-2.715527	-0.476164
O	-2.940079	0.390745	-2.582999
O	-4.395212	-0.594828	1.168937
N	4.181713	-1.446488	-0.598055
N	-2.377580	-0.701718	-0.655295
N	-4.458874	0.304870	-0.925765
C	5.106189	-1.930394	1.605593
C	5.080095	-1.344206	2.982098
C	3.959207	-2.222835	2.530077
C	4.872043	-1.077593	0.410955
C	5.477076	0.265402	0.312299
C	6.694889	0.532862	0.935458
C	4.871591	1.279469	-0.430934
C	7.304712	1.771130	0.811533
C	5.465078	2.523742	-0.555605
C	6.682061	2.758976	0.066261
C	2.778387	-2.990835	-1.523327
C	1.444267	-2.336794	-1.307841
C	0.770272	-2.472546	-0.095701
C	0.831298	-1.606262	-2.314205
C	-1.098620	-1.194549	-0.941313
C	-0.476863	-1.910037	0.086918
C	-0.426708	-1.038214	-2.150739
C	-3.194794	0.002052	-1.458210
C	-6.409356	0.415734	0.461844
C	-4.994063	-0.017505	0.280953
C	-7.453156	-0.104563	-0.288127
C	-6.740399	1.325120	1.455536
C	-8.768290	0.252006	-0.077826
C	-8.038504	1.715627	1.702989
C	-9.048845	1.167482	0.925185
H	5.798600	-2.750795	1.442546
H	4.878571	-0.284761	3.080677
H	5.785630	-1.732711	3.704633
H	3.882120	-3.223402	2.934678
H	3.007419	-1.751285	2.318135
H	7.189522	-0.233448	1.517402
H	3.918735	1.103533	-0.911677
H	8.254880	1.957693	1.293156
H	4.978664	3.301345	-1.128547
H	3.199209	-2.699548	-2.489472
H	2.676233	-4.077747	-1.520712
H	1.214383	-3.032609	0.718425
H	1.338078	-1.473911	-3.262694
H	-0.984277	-2.035527	1.036426
H	-0.856810	-0.486239	-2.969235
H	-2.737598	-0.923872	0.267875
H	-5.039053	0.836201	-1.563743
H	-9.553966	-0.180783	-0.681834
H	-8.255265	2.432643	2.482779
H	-10.074173	1.459406	1.104398

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	1.731560
F2	C30	1.335832
F3	C31	1.334877
O4	N7	1.364693
O4	C20	1.418514
O5	C27	1.217010
O6	C29	1.216733
N7	C13	1.277004
N8	H50	1.015484
N8	C24	1.400153
N8	C27	1.344546
N9	C27	1.404669
N9	H51	1.012885
N9	C29	1.358868
C10	C13	1.486356
C10	H35	1.085852
C10	C11	1.496350
C10	C12	1.501919
C11	H37	1.082022
C11	C12	1.494223
C11	H36	1.082937
C12	H39	1.083134
C12	H38	1.082025
C13	C14	1.476290
C14	C15	1.393890
C14	C16	1.395471
C15	H40	1.081920
C15	C17	1.385839
C16	C18	1.384191
C16	H41	1.081666
C17	H42	1.081474
C17	C19	1.385267
C18	C19	1.386759
C18	H43	1.081447
C20	H44	1.093332
C20	C21	1.501359
C20	H45	1.091705
C21	C23	1.386426
C21	C22	1.393550
C22	C25	1.380258
C22	H46	1.083377
C23	H47	1.083501
C23	C26	1.389956
C24	C26	1.392342
C24	C25	1.398486
C25	H48	1.083874
C26	H49	1.076847
C28	C30	1.386609
C28	C31	1.387082
C28	C29	1.491131
C30	C32	1.378748
C31	C33	1.377971
C32	C34	1.386665
C32	H52	1.081397
C33	H53	1.081282
C33	C34	1.387887
C34	H54	1.081034

Solvation input


CPCM Dielectric	-0.04772596Eh
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	-2014.65218032	Eh
Nuclear Repulsion	3282.82158829	Eh
Electronic Energy	-5297.47376860	Eh
One Electron Energy	-9285.57617481	Eh
Two Electron Energy	3988.10240621	Eh
Potential Energy	-4022.30530441	Eh
Kinetic Energy	2007.65312409	Eh
Virial Ratio	2.00348619
Dispersion correction	-0.025385559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.45628	-21.92121	-2.46493
y	-19.81828	19.36269	-0.45560
z	6.04005	-4.78447	1.25557
μ [Debye]			7.12606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65218032	Eh
Final Single Point Energy	-2014.67756588
CPCM Dielectric	-0.04772596	Eh
Nuclear Repulsion	3282.82158829	Eh
Dispersion correction	-0.025385559	Eh

Report data

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