Flucycloxuron_E_CONF305_water

Title:	Flucycloxuron_E_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343880
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_CONF305_water
Cl	-5.290447	-1.147603	-5.597685
F	5.561595	-2.081419	1.229344
F	6.604461	2.431401	1.824731
O	-4.390681	1.046688	0.280145
O	2.709286	2.466031	-0.746974
O	3.842139	-0.005477	2.370592
N	-4.428365	-0.096800	1.039681
N	1.887841	1.343459	1.067494
N	4.151479	1.304290	0.530960
C	-4.761348	-2.412711	1.099988
C	-5.682573	-3.520470	0.663241
C	-4.212181	-3.685262	0.509675
C	-4.670902	-1.143783	0.353984
C	-4.833550	-1.136928	-1.120116
C	-6.098708	-1.128078	-1.696319
C	-3.710349	-1.133215	-1.941722
C	-6.247444	-1.129268	-3.075385
C	-3.844424	-1.137664	-3.320804
C	-5.115594	-1.136801	-3.874255
C	-3.769022	2.097879	1.011957
C	-2.275833	1.954148	1.039492
C	-1.642177	1.160648	1.992965
C	-1.484561	2.567362	0.076530
C	0.514004	1.598479	0.993792
C	-0.272299	0.982588	1.970972
C	-0.105867	2.407421	0.042823
C	2.856009	1.756911	0.231104
C	6.034278	0.186671	1.516697
C	4.573129	0.483200	1.528998
C	6.476457	-1.124203	1.398832
C	7.004657	1.164450	1.680769
C	7.811921	-1.462465	1.421668
C	8.352001	0.874329	1.723599
C	8.744442	-0.448807	1.588472
H	-4.636959	-2.290788	2.169157
H	-6.275157	-3.379569	-0.231231
H	-6.186235	-4.065803	1.450348
H	-3.688484	-4.348108	1.185514
H	-3.798519	-3.646216	-0.490234
H	-6.981842	-1.120864	-1.070553
H	-2.719262	-1.134721	-1.506295
H	-7.235741	-1.124736	-3.514217
H	-2.966434	-1.140418	-3.952065
H	-4.055317	3.011683	0.489785
H	-4.181281	2.143208	2.023437
H	-2.222087	0.673545	2.766496
H	-1.948063	3.198178	-0.672784
H	0.197811	0.356211	2.720028
H	0.457805	2.915254	-0.721537
H	2.182337	0.735035	1.825706
H	4.842703	1.616266	-0.140710
H	8.116176	-2.494174	1.310926
H	9.076312	1.664996	1.863278
H	9.796487	-0.695749	1.615169

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	1.732311
F2	C30	1.334901
F3	C31	1.336431
O4	C20	1.423731
O4	N7	1.373273
O5	C27	1.216970
O6	C29	1.217141
N7	C13	1.274825
N8	C24	1.399248
N8	C27	1.344559
N8	H50	1.015772
N9	C27	1.404643
N9	H51	1.013045
N9	C29	1.359433
C10	C13	1.474748
C10	H35	1.083264
C10	C11	1.505501
C10	C12	1.506466
C11	H37	1.081943
C11	C12	1.487545
C11	H36	1.082169
C12	H38	1.081842
C12	H39	1.082801
C13	C14	1.483062
C14	C15	1.390220
C14	C16	1.391629
C15	C17	1.387064
C15	H40	1.082387
C16	H41	1.082521
C16	C18	1.385591
C17	C19	1.385400
C17	H42	1.081353
C18	C19	1.386428
C18	H43	1.081372
C20	C21	1.500343
C20	H45	1.093208
C20	H44	1.090718
C21	C22	1.392937
C21	C23	1.389042
C22	C25	1.381577
C22	H46	1.082550
C23	H47	1.083621
C23	C26	1.388350
C24	C26	1.393904
C24	C25	1.397310
C25	H48	1.083714
C26	H49	1.076971
C28	C30	1.388454
C28	C29	1.490985
C28	C31	1.387302
C30	C32	1.377827
C31	C33	1.378891
C32	C34	1.387415
C32	H52	1.081323
C33	C34	1.386708
C33	H53	1.081338
C34	H54	1.080968

Solvation input


CPCM Dielectric	-0.04888155Eh
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	-2014.65177912	Eh
Nuclear Repulsion	3327.09888683	Eh
Electronic Energy	-5341.75066595	Eh
One Electron Energy	-9374.25528398	Eh
Two Electron Energy	4032.50461803	Eh
Potential Energy	-4022.30434044	Eh
Kinetic Energy	2007.65256132	Eh
Virial Ratio	2.00348627
Dispersion correction	-0.025662783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.04393	27.43624	2.39231
y	-7.54484	6.25489	-1.28995
z	11.27636	-10.36032	0.91604
μ [Debye]			7.29024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65177912	Eh
Final Single Point Energy	-2014.6774419
CPCM Dielectric	-0.04888155	Eh
Nuclear Repulsion	3327.09888683	Eh
Dispersion correction	-0.025662783	Eh

Report data

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