Flucycloxuron_E_CONF253_water

Title:	Flucycloxuron_E_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343914
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_CONF253_water
Cl	-5.852210	-5.089267	1.420982
F	6.283256	1.630354	-1.757012
F	6.230719	-0.413264	2.442856
O	-4.372314	0.941335	0.369838
O	2.781188	3.715695	0.302729
O	4.012358	-0.226190	0.575031
N	-4.319196	1.035635	-1.002819
N	1.987519	1.583236	0.518319
N	4.268198	2.029870	0.378032
C	-4.658434	-0.048467	-3.052898
C	-4.260126	-1.271575	-3.835665
C	-5.684754	-0.845512	-3.815404
C	-4.636158	-0.056696	-1.579141
C	-4.952423	-1.302827	-0.839105
C	-3.923398	-2.163865	-0.471108
C	-6.261050	-1.617934	-0.492878
C	-4.193746	-3.331131	0.225304
C	-6.545696	-2.782988	0.204040
C	-5.506471	-3.629487	0.555137
C	-3.688731	2.031391	0.957096
C	-2.196981	1.931374	0.806846
C	-1.434590	3.050872	0.509151
C	-1.534163	0.719614	0.988856
C	0.603385	1.779898	0.599476
C	-0.049993	2.994442	0.407357
C	-0.159260	0.643762	0.885147
C	2.949819	2.513718	0.394918
C	6.204981	0.609318	0.344492
C	4.724754	0.751247	0.438084
C	6.934966	1.022775	-0.760827
C	6.906711	-0.031626	1.357106
C	8.292731	0.811562	-0.875643
C	8.264238	-0.257207	1.292444
C	8.948284	0.166549	0.162074
H	-4.381866	0.906601	-3.482634
H	-3.987788	-2.164557	-3.287622
H	-3.680071	-1.104162	-4.733421
H	-6.100350	-0.378442	-4.698287
H	-6.388594	-1.446750	-3.254336
H	-2.899103	-1.927622	-0.730746
H	-7.071031	-0.954190	-0.766580
H	-3.388179	-3.996329	0.504313
H	-7.566957	-3.021421	0.468021
H	-4.050800	2.982148	0.554241
H	-3.969462	1.994808	2.012006
H	-1.925312	4.003437	0.347708
H	-2.089230	-0.181592	1.219760
H	0.489698	3.895386	0.168279
H	0.335102	-0.309283	1.033541
H	2.302224	0.622000	0.611752
H	4.956661	2.768713	0.304207
H	8.823261	1.139398	-1.759051
H	8.775423	-0.751032	2.107363
H	10.012848	-0.007209	0.090664

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	1.732103
F2	C30	1.336511
F3	C31	1.334716
O4	C20	1.414348
O4	N7	1.376917
O5	C27	1.217244
O6	C29	1.217229
N7	C13	1.275068
N8	C24	1.400389
N8	C27	1.344264
N8	H50	1.015748
N9	C27	1.404463
N9	H51	1.012581
N9	C29	1.359017
C10	C13	1.473948
C10	C12	1.506661
C10	H35	1.083198
C10	C11	1.505778
C11	H37	1.081876
C11	H36	1.082560
C11	C12	1.487113
C12	H38	1.081830
C12	H39	1.082439
C13	C14	1.483415
C14	C15	1.391295
C14	C16	1.389845
C15	C17	1.385853
C15	H40	1.082776
C16	C18	1.387108
C16	H41	1.082376
C17	C19	1.386021
C17	H42	1.081329
C18	C19	1.385575
C18	H43	1.081439
C20	C21	1.502630
C20	H45	1.092238
C20	H44	1.094223
C21	C22	1.386773
C21	C23	1.393132
C22	H46	1.083629
C22	C25	1.389480
C23	C26	1.380894
C23	H47	1.083323
C24	C25	1.392455
C24	C26	1.397870
C25	H48	1.077091
C26	H49	1.083840
C28	C29	1.489958
C28	C31	1.388748
C28	C30	1.387644
C30	C32	1.378883
C31	C33	1.377660
C32	H52	1.081364
C32	C34	1.386596
C33	H53	1.081326
C33	C34	1.387525
C34	H54	1.081012

Solvation input


CPCM Dielectric	-0.05014515Eh
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	-2014.65289717	Eh
Nuclear Repulsion	3316.16136806	Eh
Electronic Energy	-5330.81426523	Eh
One Electron Energy	-9352.20649456	Eh
Two Electron Energy	4021.39222933	Eh
Potential Energy	-4022.30395467	Eh
Kinetic Energy	2007.65105750	Eh
Virial Ratio	2.00348758
Dispersion correction	-0.026008583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.27183	26.61866	2.34682
y	7.70239	-8.28030	-0.57791
z	-15.03521	14.24166	-0.79354
μ [Debye]			6.46600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65289717	Eh
Final Single Point Energy	-2014.67890575
CPCM Dielectric	-0.05014515	Eh
Nuclear Repulsion	3316.16136806	Eh
Dispersion correction	-0.026008583	Eh

Report data

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