Flucycloxuron_Z_CONF25_water

Title:	Flucycloxuron_Z_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343688
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_CONF25_water
Cl	6.500136	4.548009	-0.118297
F	-6.407732	1.061163	-1.887122
F	-6.080156	-0.175880	2.605800
O	3.805137	-2.948561	-0.498359
O	-1.912842	1.241171	-1.215196
O	-4.697168	-1.395819	0.341866
N	4.140627	-1.635130	-0.635517
N	-2.207796	-0.951818	-0.650491
N	-3.912241	0.614112	-0.393325
C	5.161849	-1.970635	1.556059
C	5.077746	-1.380055	2.928850
C	4.086730	-2.414649	2.505644
C	4.791277	-1.170426	0.359606
C	5.196228	0.244879	0.249150
C	6.380336	0.683787	0.839040
C	4.422033	1.165201	-0.458551
C	6.791810	2.001680	0.722451
C	4.816572	2.487202	-0.575589
C	6.002690	2.894706	0.016066
C	2.901821	-3.328496	-1.533691
C	1.549912	-2.706479	-1.349901
C	0.638019	-3.244156	-0.445505
C	1.190521	-1.550226	-2.031645
C	-0.934308	-1.475083	-0.911793
C	-0.586697	-2.641064	-0.228073
C	-0.036553	-0.934354	-1.829640
C	-2.595956	0.328722	-0.788177
C	-6.186286	0.438587	0.353239
C	-4.870647	-0.215734	0.100475
C	-6.923189	1.045161	-0.654575
C	-6.762502	0.404136	1.616718
C	-8.164146	1.604567	-0.437377
C	-7.992315	0.964484	1.886918
C	-8.687357	1.562737	0.845952
H	5.962529	-2.684183	1.385936
H	4.727158	-0.359767	3.023170
H	5.845751	-1.654651	3.639793
H	4.162526	-3.412150	2.918104
H	3.073484	-2.086801	2.309534
H	7.001812	-0.007665	1.392481
H	3.489342	0.855593	-0.911358
H	7.717580	2.323053	1.179631
H	4.199324	3.190823	-1.117504
H	3.320744	-3.074271	-2.510628
H	2.844073	-4.415012	-1.461704
H	0.883316	-4.149218	0.097444
H	1.875864	-1.117927	-2.750281
H	-1.282476	-3.075497	0.480442
H	-0.279058	-0.053264	-2.402055
H	-2.864615	-1.577451	-0.194867
H	-4.150921	1.592073	-0.504067
H	-8.709363	2.057799	-1.253783
H	-8.397205	0.934069	2.889125
H	-9.656055	2.002330	1.038585

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	1.731738
F2	C30	1.336085
F3	C31	1.334278
O4	N7	1.362522
O4	C20	1.425568
O5	C27	1.217191
O6	C29	1.216949
N7	C13	1.276544
N8	C27	1.345142
N8	C24	1.401377
N8	H50	1.015097
N9	C27	1.403553
N9	H51	1.012739
N9	C29	1.360524
C10	H35	1.085901
C10	C11	1.496801
C10	C12	1.501579
C10	C13	1.486324
C11	H37	1.081977
C11	C12	1.493854
C11	H36	1.082957
C12	H39	1.082872
C12	H38	1.082070
C13	C14	1.476236
C14	C15	1.393816
C14	C16	1.395425
C15	C17	1.385549
C15	H40	1.081959
C16	C18	1.384574
C16	H41	1.082037
C17	H42	1.081362
C17	C19	1.385347
C18	C19	1.386720
C18	H43	1.081550
C20	C21	1.499447
C20	H44	1.092947
C20	H45	1.090428
C21	C23	1.389553
C21	C22	1.392328
C22	C25	1.382362
C22	H46	1.083560
C23	C26	1.387737
C23	H47	1.083058
C24	C25	1.395643
C24	C26	1.393124
C25	H48	1.083898
C26	H49	1.078326
C28	C31	1.389097
C28	C30	1.388037
C28	C29	1.490950
C30	C32	1.378435
C31	C33	1.378201
C32	H52	1.081295
C32	C34	1.386518
C33	C34	1.387300
C33	H53	1.081332
C34	H54	1.081076

Solvation input


CPCM Dielectric	-0.04852500Eh
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	-2014.65198617	Eh
Nuclear Repulsion	3320.08440576	Eh
Electronic Energy	-5334.73639193	Eh
One Electron Energy	-9360.43136100	Eh
Two Electron Energy	4025.69496907	Eh
Potential Energy	-4022.30119834	Eh
Kinetic Energy	2007.64921217	Eh
Virial Ratio	2.00348805
Dispersion correction	-0.025677609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21292	-23.61010	-2.39718
y	-20.76463	20.48361	-0.28102
z	6.12906	-4.99356	1.13550
μ [Debye]			6.77988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65198617	Eh
Final Single Point Energy	-2014.67766378
CPCM Dielectric	-0.048525	Eh
Nuclear Repulsion	3320.08440576	Eh
Dispersion correction	-0.025677609	Eh

Report data

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