Flucycloxuron_E_CONF327_water

Title:	Flucycloxuron_E_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343866
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_CONF327_water
Cl	-2.453023	-4.275131	3.163057
F	5.710394	0.932981	1.922060
F	4.990698	-0.183730	-2.553697
O	-5.109368	0.985396	0.582766
O	1.769746	3.070855	-1.622486
O	3.210393	-0.042372	0.690798
N	-5.074110	0.638780	-0.758642
N	1.124106	1.504256	-0.088355
N	3.326230	1.651870	-0.828812
C	-4.464520	-0.961827	-2.384956
C	-4.810401	-0.057159	-3.524722
C	-3.376297	-0.332078	-3.225291
C	-4.600141	-0.525027	-0.977062
C	-4.103494	-1.460732	0.057055
C	-4.883025	-1.850080	1.143229
C	-2.812134	-1.969319	-0.063676
C	-4.383672	-2.724094	2.095332
C	-2.293805	-2.829405	0.891282
C	-3.087486	-3.197724	1.965552
C	-4.470952	2.242183	0.754874
C	-2.988966	2.125690	0.541575
C	-2.352754	2.766536	-0.510801
C	-2.225151	1.294211	1.358307
C	-0.240904	1.774608	0.067902
C	-0.993791	2.607973	-0.755622
C	-0.875449	1.120658	1.128577
C	2.007848	2.135030	-0.881680
C	5.302907	0.389820	-0.310677
C	3.846443	0.630596	-0.098873
C	6.190475	0.512779	0.749481
C	5.826917	-0.035201	-1.522558
C	7.536073	0.243113	0.626808
C	7.163402	-0.329007	-1.692234
C	8.011666	-0.182458	-0.605243
H	-4.617550	-2.024255	-2.535262
H	-5.202348	0.924035	-3.294636
H	-5.247475	-0.523550	-4.397784
H	-2.818784	-0.981729	-3.887269
H	-2.793318	0.456197	-2.763962
H	-5.898099	-1.492112	1.247665
H	-2.189290	-1.682413	-0.901139
H	-5.001035	-3.025750	2.930377
H	-1.283805	-3.203392	0.794396
H	-4.902192	2.990929	0.082544
H	-4.703302	2.535716	1.779969
H	-2.925958	3.406117	-1.171331
H	-2.687688	0.768063	2.185023
H	-0.554056	3.122905	-1.593396
H	-0.302014	0.468171	1.776610
H	1.497616	0.768682	0.503699
H	3.959850	2.167641	-1.427343
H	8.196887	0.362966	1.474216
H	7.529732	-0.668541	-2.651289
H	9.063490	-0.404110	-0.719598

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	1.731291
F2	C30	1.334912
F3	C31	1.335878
O4	C20	1.420109
O4	N7	1.385915
O5	C27	1.217068
O6	C29	1.216974
N7	C13	1.275461
N8	H50	1.015434
N8	C24	1.400271
N8	C27	1.344708
N9	C29	1.358835
N9	C27	1.405123
N9	H51	1.012785
C10	C13	1.480322
C10	H35	1.083865
C10	C12	1.512275
C10	C11	1.495702
C11	H37	1.082031
C11	C12	1.490602
C11	H36	1.081343
C12	H39	1.083543
C12	H38	1.082165
C13	C14	1.480405
C14	C16	1.393143
C14	C15	1.392492
C15	C17	1.385552
C15	H40	1.081399
C16	C18	1.385770
C16	H41	1.082402
C17	C19	1.386098
C17	H42	1.081404
C18	C19	1.385512
C18	H43	1.081366
C20	C21	1.501782
C20	H45	1.091315
C20	H44	1.094813
C21	C23	1.393493
C21	C22	1.386703
C22	H46	1.083479
C22	C25	1.389914
C23	C26	1.380070
C23	H47	1.083620
C24	C26	1.398331
C24	C25	1.392669
C25	H48	1.077213
C26	H49	1.083750
C28	C30	1.388103
C28	C31	1.387042
C28	C29	1.491349
C30	C32	1.377825
C31	C33	1.378878
C32	C34	1.387533
C32	H52	1.081268
C33	C34	1.386571
C33	H53	1.081327
C34	H54	1.080990

Solvation input


CPCM Dielectric	-0.04738917Eh
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	-2014.64807313	Eh
Nuclear Repulsion	3485.70673973	Eh
Electronic Energy	-5500.35481286	Eh
One Electron Energy	-9691.13068766	Eh
Two Electron Energy	4190.77587480	Eh
Potential Energy	-4022.29408239	Eh
Kinetic Energy	2007.64600926	Eh
Virial Ratio	2.00348770
Dispersion correction	-0.029188056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.19941	28.99538	2.79597
y	8.82122	-9.56525	-0.74403
z	-15.34589	14.56595	-0.77993
μ [Debye]			7.61663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64807313	Eh
Final Single Point Energy	-2014.67726119
CPCM Dielectric	-0.04738917	Eh
Nuclear Repulsion	3485.70673973	Eh
Dispersion correction	-0.029188056	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License