Flucycloxuron_E_CONF82_water

Title:	Flucycloxuron_E_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343821
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_CONF82_water
Cl	-8.394151	-2.872967	2.081307
F	7.089726	2.466201	-0.694081
F	6.185003	-1.603040	1.404838
O	-3.936072	1.114395	-0.426035
O	2.655769	1.146028	2.673904
O	4.655312	0.838900	-0.935943
N	-3.521735	0.335041	-1.473634
N	2.347446	1.271376	0.413250
N	4.439878	0.845188	1.333994
C	-3.836111	-1.638445	-2.737255
C	-4.233759	-1.187738	-4.123570
C	-2.794230	-1.267955	-3.745540
C	-4.144893	-0.771742	-1.575147
C	-5.188646	-1.261114	-0.645637
C	-4.974333	-1.339649	0.729346
C	-6.404282	-1.702486	-1.163067
C	-5.953340	-1.842328	1.570618
C	-7.398578	-2.191500	-0.330663
C	-7.162213	-2.256479	1.032672
C	-3.195279	2.328820	-0.401910
C	-1.735907	2.103260	-0.144405
C	-0.798490	2.262862	-1.158030
C	-1.288308	1.666277	1.097094
C	0.980150	1.554901	0.310444
C	0.540430	2.000046	-0.936275
C	0.049782	1.390783	1.336699
C	3.072414	1.098037	1.531598
C	6.591876	0.441317	0.351183
C	5.137848	0.718279	0.174787
C	7.532474	1.335009	-0.141356
C	7.072736	-0.721326	0.934211
C	8.888555	1.107735	-0.057722
C	8.419672	-1.001705	1.027071
C	9.321129	-0.073342	0.527823
H	-3.961808	-2.695833	-2.536591
H	-4.680618	-0.205568	-4.211449
H	-4.639105	-1.932372	-4.795782
H	-2.204159	-2.078457	-4.152450
H	-2.249470	-0.345197	-3.600500
H	-4.030643	-1.030224	1.157773
H	-6.588654	-1.659509	-2.228912
H	-5.770745	-1.908628	2.634461
H	-8.341464	-2.520192	-0.745633
H	-3.339915	2.880580	-1.335236
H	-3.653031	2.906266	0.402375
H	-1.116208	2.597311	-2.137934
H	-1.996372	1.529846	1.906160
H	1.253341	2.132333	-1.741218
H	0.343313	1.040971	2.312786
H	2.859738	1.250728	-0.463466
H	4.956260	0.761121	2.201438
H	9.589184	1.836588	-0.441523
H	8.755485	-1.925143	1.478208
H	10.381270	-0.273137	0.596162

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	1.731290
F2	C30	1.334588
F3	C31	1.336779
O4	C20	1.422738
O4	N7	1.369865
O5	C27	1.216864
O6	C29	1.217009
N7	C13	1.274205
N8	C24	1.400162
N8	H50	1.015628
N8	C27	1.343997
N9	H51	1.013004
N9	C27	1.404613
N9	C29	1.359054
C10	C12	1.496468
C10	H35	1.083575
C10	C13	1.482233
C10	C11	1.511003
C11	C12	1.490498
C11	H36	1.082619
C11	H37	1.081968
C12	H39	1.081334
C12	H38	1.081976
C13	C14	1.480842
C14	C15	1.393799
C14	C16	1.392952
C15	C17	1.385236
C15	H40	1.081593
C16	H41	1.082527
C16	C18	1.385877
C17	H42	1.081434
C17	C19	1.386463
C18	H43	1.081329
C18	C19	1.385198
C20	C21	1.498984
C20	H45	1.090805
C20	H44	1.093826
C21	C23	1.390187
C21	C22	1.389841
C22	H46	1.083057
C22	C25	1.382373
C23	C26	1.387008
C23	H47	1.083769
C24	C26	1.394890
C24	C25	1.394925
C25	H48	1.083363
C26	H49	1.077625
C28	C31	1.386682
C28	C29	1.490644
C28	C30	1.387806
C30	C32	1.377535
C31	C33	1.378939
C32	H52	1.081393
C32	C34	1.387417
C33	H53	1.081218
C33	C34	1.386986
C34	H54	1.080966

Solvation input


CPCM Dielectric	-0.04841597Eh
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	-2014.65094510	Eh
Nuclear Repulsion	3284.99841978	Eh
Electronic Energy	-5299.64936488	Eh
One Electron Energy	-9290.22112870	Eh
Two Electron Energy	3990.57176383	Eh
Potential Energy	-4022.31038555	Eh
Kinetic Energy	2007.65944045	Eh
Virial Ratio	2.00348242
Dispersion correction	-0.025102806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20871	17.87155	2.66284
y	3.20099	-3.65452	-0.45352
z	-18.73574	17.85928	-0.87646
μ [Debye]			7.21825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6509451	Eh
Final Single Point Energy	-2014.67604791
CPCM Dielectric	-0.04841597	Eh
Nuclear Repulsion	3284.99841978	Eh
Dispersion correction	-0.025102806	Eh

Report data

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