Flucycloxuron_E_CONF261_water

Title:	Flucycloxuron_E_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343909
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_CONF261_water
Cl	-1.486377	3.897349	2.673920
F	4.394178	-0.863291	2.039542
F	5.846214	-1.279672	-2.376975
O	-5.204391	0.396549	-1.222910
O	1.390539	1.733310	-0.073438
O	3.161486	-1.777200	-1.359518
N	-5.186796	-0.820575	-0.549824
N	1.011522	-0.116946	-1.356386
N	3.072732	0.261540	-0.342244
C	-4.435860	-2.039577	1.335031
C	-5.037418	-3.323423	0.858367
C	-3.557958	-3.154760	0.815078
C	-4.538620	-0.789560	0.549180
C	-3.816727	0.383691	1.090686
C	-2.465819	0.251603	1.402758
C	-4.441262	1.611133	1.293867
C	-1.737317	1.330839	1.878638
C	-3.730497	2.691178	1.790653
C	-2.380441	2.542712	2.069471
C	-4.559870	0.260541	-2.485507
C	-3.072105	0.186617	-2.307346
C	-2.409788	-1.034889	-2.285790
C	-2.337572	1.336602	-2.036726
C	-0.346131	0.047141	-1.665790
C	-1.064570	-1.108177	-1.967762
C	-0.987652	1.283589	-1.729386
C	1.755713	0.685994	-0.575556
C	5.076331	-1.048307	-0.185852
C	3.680147	-0.905886	-0.686693
C	5.389570	-1.039823	1.165841
C	6.121966	-1.271103	-1.071542
C	6.672182	-1.230492	1.633891
C	7.422124	-1.455110	-0.653532
C	7.684941	-1.434152	0.708809
H	-4.404570	-1.881316	2.406635
H	-5.581065	-3.313730	-0.076126
H	-5.453782	-3.974007	1.615906
H	-2.948487	-3.683338	1.536263
H	-3.090385	-3.004469	-0.149598
H	-1.961770	-0.694894	1.253432
H	-5.495052	1.734060	1.084717
H	-0.683836	1.221241	2.095902
H	-4.227866	3.637733	1.952691
H	-4.940450	-0.617739	-3.016369
H	-4.847131	1.150100	-3.047527
H	-2.950862	-1.947510	-2.503899
H	-2.827281	2.303008	-2.061233
H	-0.569128	-2.071425	-1.938746
H	-0.455974	2.203405	-1.544608
H	1.432415	-0.997958	-1.634506
H	3.610168	0.927348	0.199561
H	6.872954	-1.224795	2.696442
H	8.211381	-1.611947	-1.375758
H	8.698067	-1.582403	1.055547

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	1.731979
F2	C30	1.336160
F3	C31	1.334267
O4	C20	1.424099
O4	N7	1.390951
O5	C27	1.217516
O6	C29	1.216919
N7	C13	1.276285
N8	H50	1.015226
N8	C27	1.344704
N8	C24	1.402097
N9	H51	1.012764
N9	C27	1.403259
N9	C29	1.360324
C10	C12	1.511521
C10	H35	1.083679
C10	C11	1.495774
C10	C13	1.480089
C11	C12	1.489672
C11	H37	1.081889
C11	H36	1.081168
C12	H38	1.082108
C12	H39	1.082503
C13	C14	1.480161
C14	C16	1.392099
C14	C15	1.392763
C15	C17	1.386336
C15	H40	1.082691
C16	H41	1.081355
C16	C18	1.385092
C17	H42	1.081220
C17	C19	1.385158
C18	C19	1.386518
C18	H43	1.081480
C20	H44	1.094546
C20	C21	1.500217
C20	H45	1.090734
C21	C23	1.391129
C21	C22	1.389678
C22	H46	1.083148
C22	C25	1.384241
C23	H47	1.083677
C23	C26	1.385479
C24	C26	1.394416
C24	C25	1.393593
C25	H48	1.083583
C26	H49	1.078372
C28	C30	1.387539
C28	C31	1.388322
C28	C29	1.490119
C30	C32	1.378593
C31	C33	1.378043
C32	H52	1.081368
C32	C34	1.386699
C33	C34	1.387618
C33	H53	1.081265
C34	H54	1.081032

Solvation input


CPCM Dielectric	-0.04998340Eh
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	-2014.64707240	Eh
Nuclear Repulsion	3583.64002928	Eh
Electronic Energy	-5598.28710168	Eh
One Electron Energy	-9887.61979537	Eh
Two Electron Energy	4289.33269369	Eh
Potential Energy	-4022.30167762	Eh
Kinetic Energy	2007.65460521	Eh
Virial Ratio	2.00348290
Dispersion correction	-0.031989456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.06645	30.93128	2.86483
y	-15.62721	14.17428	-1.45293
z	-4.69655	5.39039	0.69384
μ [Debye]			8.35307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6470724	Eh
Final Single Point Energy	-2014.67906186
CPCM Dielectric	-0.0499834	Eh
Nuclear Repulsion	3583.64002928	Eh
Dispersion correction	-0.031989456	Eh

Report data

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