Flucycloxuron_Z_CONF164_water

Title:	Flucycloxuron_Z_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343696
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_Z_CONF164_water
Cl	7.503020	4.390195	-0.291671
F	-7.378013	-1.120812	-1.413097
F	-5.825081	2.256983	1.408594
O	3.728137	-2.622898	-0.658498
O	-2.747492	-1.202054	1.916737
O	-4.728366	0.165113	-1.450931
N	4.197914	-1.344801	-0.775880
N	-2.465740	-0.833778	-0.322285
N	-4.473444	-0.351612	0.754017
C	5.358501	-1.946972	1.277948
C	5.612430	-1.431064	2.659575
C	4.353248	-2.179992	2.372536
C	4.999404	-1.028035	0.166743
C	5.592167	0.320598	0.078492
C	4.881913	1.393599	-0.459027
C	6.902865	0.533780	0.503429
C	5.462153	2.646004	-0.573671
C	7.498820	1.778752	0.386406
C	6.770545	2.827253	-0.152234
C	2.712562	-2.868333	-1.612551
C	1.387281	-2.270835	-1.230359
C	0.960834	-2.234051	0.091531
C	0.519610	-1.794500	-2.206805
C	-1.168313	-1.311155	-0.548018
C	-0.293794	-1.757617	0.442286
C	-0.739425	-1.326845	-1.875896
C	-3.155113	-0.828544	0.832265
C	-6.559062	0.552374	-0.010823
C	-5.167023	0.114244	-0.317055
C	-7.634411	-0.075982	-0.622935
C	-6.845414	1.624990	0.820618
C	-8.938617	0.320463	-0.422500
C	-8.132431	2.067527	1.042722
C	-9.174488	1.402716	0.413663
H	5.929132	-2.819519	0.974784
H	5.534315	-0.364944	2.832002
H	6.385148	-1.920253	3.237893
H	4.243348	-3.188794	2.748233
H	3.430963	-1.613022	2.334574
H	3.857622	1.260067	-0.780057
H	7.479131	-0.280642	0.922149
H	4.894875	3.470625	-0.983252
H	8.519798	1.923642	0.712267
H	3.020479	-2.524192	-2.603866
H	2.632879	-3.956775	-1.656462
H	1.608379	-2.588058	0.884258
H	0.823973	-1.793109	-3.246652
H	-0.569497	-1.748346	1.483221
H	-1.396885	-0.970480	-2.660168
H	-2.965877	-0.507862	-1.143826
H	-4.955960	-0.381225	1.644134
H	-9.750589	-0.202921	-0.908605
H	-8.314956	2.913641	1.690892
H	-10.190509	1.733033	0.578734

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	1.731690
F2	C30	1.334828
F3	C31	1.336492
O4	N7	1.366748
O4	C20	1.414867
O5	C27	1.217269
O6	C29	1.216833
N7	C13	1.277210
N8	C24	1.400772
N8	C27	1.344711
N8	H50	1.015523
N9	H51	1.012920
N9	C29	1.358407
N9	C27	1.404131
C10	C13	1.485992
C10	H35	1.085756
C10	C11	1.496507
C10	C12	1.504312
C11	H37	1.082059
C11	C12	1.492925
C11	H36	1.082795
C12	H39	1.083285
C12	H38	1.082085
C13	C14	1.475794
C14	C16	1.394255
C14	C15	1.394532
C15	C17	1.385042
C15	H40	1.081695
C16	H41	1.081985
C16	C18	1.385212
C17	C19	1.386488
C17	H42	1.081462
C18	H43	1.081469
C18	C19	1.385594
C20	C21	1.503145
C20	H44	1.093596
C20	H45	1.092238
C21	C23	1.390394
C21	C22	1.389462
C22	C25	1.387123
C22	H46	1.083075
C23	C26	1.383247
C23	H47	1.083476
C24	C25	1.394566
C24	C26	1.395511
C25	H48	1.076868
C26	H49	1.083666
C28	C29	1.491143
C28	C30	1.387764
C28	C31	1.387010
C30	C32	1.377787
C31	C33	1.378979
C32	C34	1.387831
C32	H52	1.081447
C33	C34	1.386929
C33	H53	1.081364
C34	H54	1.081044

Solvation input


CPCM Dielectric	-0.04777397Eh
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	-2014.65190735	Eh
Nuclear Repulsion	3272.69532730	Eh
Electronic Energy	-5287.34723465	Eh
One Electron Energy	-9265.38098037	Eh
Two Electron Energy	3978.03374572	Eh
Potential Energy	-4022.29654264	Eh
Kinetic Energy	2007.64463529	Eh
Virial Ratio	2.00349030
Dispersion correction	-0.025335354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06760	-23.43107	-2.36348
y	-19.85849	19.67711	-0.18139
z	6.06141	-5.53880	0.52261
μ [Debye]			6.16985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65190735	Eh
Final Single Point Energy	-2014.6772427
CPCM Dielectric	-0.04777397	Eh
Nuclear Repulsion	3272.6953273	Eh
Dispersion correction	-0.025335354	Eh

Report data

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