Flucycloxuron_E_CONF321_water

Title:	Flucycloxuron_E_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343871
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_CONF321_water
Cl	-5.442461	-2.153497	4.290604
F	6.680195	2.434846	-0.053983
F	5.400558	-2.021769	-0.587009
O	-4.439561	1.332261	-0.875084
O	2.368816	2.268726	1.701173
O	3.998907	0.341973	-1.572771
N	-4.332404	0.394475	-1.876157
N	1.851079	1.450811	-0.370691
N	3.983455	1.226509	0.527182
C	-4.477580	-1.861117	-2.483215
C	-3.852724	-3.193014	-2.158000
C	-5.321644	-3.103098	-2.372740
C	-4.531402	-0.796133	-1.465303
C	-4.770712	-1.137633	-0.042036
C	-3.690872	-1.257107	0.827528
C	-6.059872	-1.324145	0.442881
C	-3.890291	-1.571805	2.162117
C	-6.273926	-1.637387	1.777250
C	-5.184166	-1.760066	2.623400
C	-3.692977	2.494466	-1.217463
C	-2.223931	2.287617	-0.994599
C	-1.647953	2.557086	0.240749
C	-1.409565	1.754423	-1.990293
C	0.495790	1.769927	-0.505000
C	-0.306236	2.312147	0.497942
C	-0.072931	1.497713	-1.751636
C	2.667778	1.700333	0.667423
C	5.993617	0.218878	-0.323365
C	4.568342	0.603755	-0.529112
C	7.008872	1.141747	-0.121877
C	6.365129	-1.115979	-0.410967
C	8.334352	0.776266	-0.016049
C	7.673281	-1.532277	-0.296555
C	8.654305	-0.570134	-0.103232
H	-4.309767	-1.487970	-3.486150
H	-3.495629	-3.354548	-1.148658
H	-3.239395	-3.642196	-2.927646
H	-5.736127	-3.486713	-3.295448
H	-5.969770	-3.213984	-1.513184
H	-2.681897	-1.108458	0.464058
H	-6.910273	-1.224911	-0.219344
H	-3.045277	-1.665836	2.830305
H	-7.280065	-1.781882	2.146285
H	-3.900138	2.782842	-2.251637
H	-4.074469	3.279903	-0.563895
H	-2.256288	2.975633	1.033840
H	-1.819717	1.535359	-2.968170
H	0.088034	2.542962	1.473594
H	0.540743	1.078794	-2.540807
H	2.274758	0.985399	-1.168409
H	4.548871	1.375510	1.354258
H	9.097993	1.528135	0.128193
H	7.919922	-2.583251	-0.358153
H	9.687414	-0.876589	-0.017909

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	1.732361
F2	C30	1.335943
F3	C31	1.334857
O4	N7	1.375890
O4	C20	1.423141
O5	C27	1.217000
O6	C29	1.217378
N7	C13	1.275127
N8	C24	1.398815
N8	C27	1.344224
N8	H50	1.016103
N9	C27	1.405412
N9	H51	1.012893
N9	C29	1.358555
C10	H35	1.083180
C10	C11	1.506705
C10	C12	1.505711
C10	C13	1.474189
C11	H36	1.082766
C11	H37	1.081800
C11	C12	1.487254
C12	H39	1.082220
C12	H38	1.081826
C13	C14	1.483098
C14	C15	1.391571
C14	C16	1.389915
C15	H40	1.082699
C15	C17	1.385616
C16	H41	1.082391
C16	C18	1.387256
C17	C19	1.386484
C17	H42	1.081372
C18	C19	1.385134
C18	H43	1.081379
C20	H45	1.090687
C20	H44	1.093431
C20	C21	1.500184
C21	C22	1.389406
C21	C23	1.392442
C22	C25	1.387929
C22	H46	1.083627
C23	H47	1.082801
C23	C26	1.381828
C24	C26	1.397013
C24	C25	1.393966
C25	H48	1.077321
C26	H49	1.083919
C28	C30	1.386733
C28	C29	1.490594
C28	C31	1.388358
C30	C32	1.379012
C31	C33	1.377554
C32	C34	1.386638
C32	H52	1.081323
C33	H53	1.081283
C33	C34	1.387624
C34	H54	1.080976

Solvation input


CPCM Dielectric	-0.04893087Eh
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	-2014.65125390	Eh
Nuclear Repulsion	3361.64259548	Eh
Electronic Energy	-5376.29384939	Eh
One Electron Energy	-9443.26515039	Eh
Two Electron Energy	4066.97130101	Eh
Potential Energy	-4022.30993000	Eh
Kinetic Energy	2007.65867610	Eh
Virial Ratio	2.00348295
Dispersion correction	-0.026294300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.13874	25.68284	2.54411
y	-3.69789	2.36676	-1.33113
z	-17.41475	16.70324	-0.71152
μ [Debye]			7.51902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6512539	Eh
Final Single Point Energy	-2014.6775482
CPCM Dielectric	-0.04893087	Eh
Nuclear Repulsion	3361.64259548	Eh
Dispersion correction	-0.026294300	Eh

Report data

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