Flucycloxuron_E_CONF119_water

Title:	Flucycloxuron_E_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343940
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_CONF119_water
Cl	-8.208591	-3.038789	2.238671
F	6.851765	1.524918	-1.773931
F	6.246670	-0.878706	2.191900
O	-4.063033	1.205496	-0.456245
O	2.737254	1.940885	2.409923
O	4.443945	0.261077	-0.958770
N	-3.793039	0.505858	-1.600038
N	2.250020	1.226823	0.295667
N	4.416394	1.138206	1.143548
C	-4.037172	-1.495983	-2.826435
C	-3.000150	-1.111226	-3.832673
C	-2.700027	-2.198743	-2.857226
C	-4.361470	-0.632607	-1.666792
C	-5.302167	-1.192651	-0.669914
C	-5.108479	-2.489991	-0.199535
C	-6.416193	-0.478540	-0.231184
C	-5.991278	-3.060802	0.703576
C	-7.316040	-1.043682	0.657384
C	-7.091144	-2.330225	1.122343
C	-3.286139	2.399589	-0.427025
C	-1.826439	2.128605	-0.213587
C	-0.958585	1.980083	-1.291611
C	-1.310016	1.969679	1.067218
C	0.888450	1.542945	0.198251
C	0.378838	1.692544	-1.091861
C	0.029161	1.679369	1.286502
C	3.064837	1.464648	1.338844
C	6.489330	0.348312	0.214260
C	5.022224	0.563855	0.068888
C	7.361017	0.828441	-0.756915
C	7.056459	-0.372262	1.257465
C	8.723951	0.636489	-0.694968
C	8.411999	-0.604551	1.353353
C	9.240379	-0.087858	0.369203
H	-4.877381	-2.076710	-3.189773
H	-2.494616	-0.162952	-3.711602
H	-3.194557	-1.388089	-4.860434
H	-2.679841	-3.223424	-3.204469
H	-2.009726	-1.978029	-2.052922
H	-4.254967	-3.066907	-0.531533
H	-6.609877	0.519531	-0.599385
H	-5.821899	-4.064664	1.068300
H	-8.183062	-0.483429	0.979664
H	-3.445663	2.972814	-1.344047
H	-3.698015	2.973069	0.403954
H	-1.326159	2.099733	-2.302951
H	-1.964243	2.073637	1.924705
H	1.040148	1.587770	-1.943562
H	0.377459	1.550108	2.298616
H	2.690894	0.888594	-0.554093
H	4.998042	1.392150	1.932326
H	9.366557	1.044352	-1.463099
H	8.808808	-1.180253	2.178214
H	10.306766	-0.253876	0.430849

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	1.731167
F2	C30	1.333694
F3	C31	1.336193
O4	C20	1.424878
O4	N7	1.367718
O5	C27	1.217096
O6	C29	1.217441
N7	C13	1.274234
N8	C24	1.401177
N8	C27	1.344881
N8	H50	1.015313
N9	C27	1.404070
N9	H51	1.012409
N9	C29	1.360810
C10	C11	1.495315
C10	C12	1.510886
C10	H35	1.084071
C10	C13	1.481674
C11	H36	1.081409
C11	C12	1.491397
C11	H37	1.082007
C12	H39	1.082652
C12	H38	1.082107
C13	C14	1.480650
C14	C15	1.393507
C14	C16	1.394092
C15	H40	1.082376
C15	C17	1.385918
C16	C18	1.385158
C16	H41	1.081310
C17	H42	1.081412
C17	C19	1.385213
C18	H43	1.081423
C18	C19	1.386347
C20	H45	1.090434
C20	C21	1.499904
C20	H44	1.093144
C21	C23	1.390112
C21	C22	1.391893
C22	H46	1.082698
C22	C25	1.382490
C23	C26	1.387718
C23	H47	1.083561
C24	C25	1.395161
C24	C26	1.393298
C25	H48	1.083376
C26	H49	1.078144
C28	C31	1.388934
C28	C30	1.390519
C28	C29	1.489964
C30	C32	1.377778
C31	C33	1.378638
C32	H52	1.081351
C32	C34	1.387024
C33	H53	1.081335
C33	C34	1.386267
C34	H54	1.080992

Solvation input


CPCM Dielectric	-0.04835251Eh
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	-2014.65084826	Eh
Nuclear Repulsion	3293.95259835	Eh
Electronic Energy	-5308.60344661	Eh
One Electron Energy	-9308.12723754	Eh
Two Electron Energy	3999.52379093	Eh
Potential Energy	-4022.29991252	Eh
Kinetic Energy	2007.64906426	Eh
Virial Ratio	2.00348755
Dispersion correction	-0.025182559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.56182	16.35614	2.79433
y	2.81388	-3.32943	-0.51556
z	-17.04524	16.18317	-0.86208
μ [Debye]			7.54757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65084826	Eh
Final Single Point Energy	-2014.67603082
CPCM Dielectric	-0.04835251	Eh
Nuclear Repulsion	3293.95259835	Eh
Dispersion correction	-0.025182559	Eh

Report data

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