Flucycloxuron_E_CONF267_water

Title:	Flucycloxuron_E_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343904
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_CONF267_water
Cl	-6.686578	-0.063955	-5.428774
F	6.878301	1.411613	-0.183470
F	6.012008	-1.113305	3.650504
O	-4.177858	1.134312	0.224877
O	2.663525	-0.097517	-1.006142
O	4.377766	1.024903	2.583707
N	-4.147042	-0.097664	0.838772
N	2.190422	0.886875	1.002617
N	4.324535	0.110934	0.497460
C	-4.662367	-2.378722	0.686256
C	-5.786837	-3.331092	0.374306
C	-4.431538	-3.587497	-0.182459
C	-4.633668	-1.022519	0.108909
C	-5.146716	-0.791130	-1.263182
C	-4.284663	-0.862561	-2.352179
C	-6.487499	-0.488969	-1.472903
C	-4.753176	-0.641865	-3.638306
C	-6.969285	-0.265942	-2.753932
C	-6.093868	-0.343960	-3.825105
C	-3.398934	2.055397	0.963759
C	-1.931737	1.730180	0.941907
C	-1.153947	1.892924	2.081979
C	-1.307261	1.276394	-0.214193
C	0.818642	1.149124	0.905153
C	0.200757	1.613848	2.066464
C	0.048445	0.985798	-0.246260
C	2.989559	0.294276	0.099110
C	6.391836	0.151477	1.722843
C	4.940748	0.479947	1.651736
C	7.320294	0.643743	0.816416
C	6.884169	-0.617413	2.769923
C	8.671425	0.391801	0.922949
C	8.224026	-0.906046	2.912075
C	9.112290	-0.391832	1.978228
H	-4.258975	-2.427618	1.690352
H	-6.563220	-3.004139	-0.305494
H	-6.138806	-3.948041	1.190391
H	-3.836030	-4.383717	0.243868
H	-4.279937	-3.434966	-1.243504
H	-3.237725	-1.094703	-2.202258
H	-7.168324	-0.426622	-0.633682
H	-4.077312	-0.701515	-4.480360
H	-8.013972	-0.032401	-2.907822
H	-3.587669	3.018617	0.484761
H	-3.755740	2.128486	1.995984
H	-1.609954	2.236672	3.002678
H	-1.879519	1.138554	-1.123840
H	0.784094	1.743987	2.970442
H	0.482037	0.640680	-1.169859
H	2.623520	1.127081	1.889599
H	4.877477	-0.376372	-0.197527
H	9.361840	0.802379	0.198974
H	8.565539	-1.520895	3.733415
H	10.167591	-0.604830	2.076045

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	1.732473
F2	C30	1.335947
F3	C31	1.334914
O4	N7	1.376801
O4	C20	1.414591
O5	C27	1.217120
O6	C29	1.217578
N7	C13	1.274701
N8	H50	1.015879
N8	C24	1.400019
N8	C27	1.343919
N9	H51	1.013025
N9	C27	1.405154
N9	C29	1.359501
C10	C12	1.506348
C10	C13	1.474259
C10	C11	1.506238
C10	H35	1.083201
C11	C12	1.487470
C11	H37	1.081898
C11	H36	1.082496
C12	H38	1.081828
C12	H39	1.082620
C13	C14	1.483035
C14	C15	1.390738
C14	C16	1.390318
C15	C17	1.386483
C15	H40	1.082795
C16	H41	1.082452
C16	C18	1.386685
C17	C19	1.386036
C17	H42	1.081390
C18	H43	1.081478
C18	C19	1.385588
C20	H44	1.092178
C20	C21	1.502967
C20	H45	1.094596
C21	C23	1.390129
C21	C22	1.389679
C22	H46	1.083417
C22	C25	1.383238
C23	C26	1.386872
C23	H47	1.083484
C24	C26	1.394859
C24	C25	1.395132
C25	H48	1.083695
C26	H49	1.077100
C28	C31	1.389230
C28	C29	1.489498
C28	C30	1.387793
C30	C32	1.378542
C31	C33	1.377945
C32	C34	1.386382
C32	H52	1.081382
C33	H53	1.081328
C33	C34	1.387624
C34	H54	1.081016

Solvation input


CPCM Dielectric	-0.05020840Eh
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	-2014.65257079	Eh
Nuclear Repulsion	3303.11069791	Eh
Electronic Energy	-5317.76326870	Eh
One Electron Energy	-9326.43166718	Eh
Two Electron Energy	4008.66839848	Eh
Potential Energy	-4022.30285052	Eh
Kinetic Energy	2007.65027973	Eh
Virial Ratio	2.00348780
Dispersion correction	-0.025823287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11853	25.48823	2.36970
y	-8.84609	7.85212	-0.99397
z	8.97302	-7.97860	0.99442
μ [Debye]			7.00372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65257079	Eh
Final Single Point Energy	-2014.67839408
CPCM Dielectric	-0.0502084	Eh
Nuclear Repulsion	3303.11069791	Eh
Dispersion correction	-0.025823287	Eh

Report data

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