Flucycloxuron_Z_CONF140_water

Title:	Flucycloxuron_Z_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343703
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_CONF140_water
Cl	7.400771	4.194312	1.087938
F	-5.919094	2.332265	1.073861
F	-6.956649	-1.185092	-1.823084
O	3.711989	-2.759274	-0.154888
O	-3.190484	-0.870201	2.660309
O	-4.319033	-0.164068	-1.256756
N	4.198259	-1.554241	0.266798
N	-2.403487	-0.923717	0.515428
N	-4.577398	-0.244603	1.004981
C	5.144303	-1.534457	-1.976149
C	4.032038	-1.499636	-2.988264
C	5.249465	-0.657727	-3.183995
C	4.898616	-0.966545	-0.625140
C	5.490449	0.324157	-0.223946
C	4.839542	1.170445	0.673872
C	6.738324	0.705233	-0.715034
C	5.418576	2.361481	1.078071
C	7.333353	1.889708	-0.312404
C	6.666548	2.709252	0.583866
C	2.790725	-3.279353	0.786544
C	1.453851	-2.594726	0.740574
C	0.762828	-2.305121	1.907796
C	0.844919	-2.280392	-0.472561
C	-1.119332	-1.459321	0.674103
C	-0.509862	-1.747247	1.892799
C	-0.416034	-1.717982	-0.505847
C	-3.331708	-0.703189	1.462783
C	-6.383273	0.552961	-0.368484
C	-4.996230	0.018346	-0.261810
C	-6.793391	1.711669	0.277125
C	-7.309565	-0.055428	-1.207321
C	-8.048207	2.256843	0.107517
C	-8.579373	0.444393	-1.399219
C	-8.936815	1.610170	-0.737348
H	5.748824	-2.436137	-1.980628
H	3.114616	-0.996539	-2.708571
H	3.891198	-2.373918	-3.609902
H	5.961194	-0.946053	-3.946204
H	5.145884	0.412011	-3.053044
H	3.861920	0.908142	1.055200
H	7.266560	0.069112	-1.412795
H	4.896733	3.011239	1.767357
H	8.306372	2.164644	-0.695763
H	2.684976	-4.331252	0.512660
H	3.207321	-3.244354	1.797257
H	1.219422	-2.521729	2.866400
H	1.348542	-2.483138	-1.409901
H	-0.997706	-1.544592	2.831349
H	-0.871410	-1.487355	-1.461859
H	-2.693408	-0.754736	-0.442936
H	-5.240774	-0.103315	1.756692
H	-8.320991	3.168675	0.620869
H	-9.273280	-0.066217	-2.052740
H	-9.926388	2.020529	-0.882257

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	1.731639
F2	C30	1.335785
F3	C31	1.334112
O4	N7	1.366156
O4	C20	1.416158
O5	C27	1.217336
O6	C29	1.217287
N7	C13	1.277278
N8	C24	1.400394
N8	H50	1.015416
N8	C27	1.344510
N9	C29	1.359898
N9	H51	1.012472
N9	C27	1.404146
C10	C12	1.496197
C10	C13	1.485972
C10	H35	1.085584
C10	C11	1.504235
C11	C12	1.493067
C11	H36	1.083050
C11	H37	1.081961
C12	H39	1.082690
C12	H38	1.081967
C13	C14	1.475512
C14	C16	1.394123
C14	C15	1.394977
C15	H40	1.081646
C15	C17	1.384639
C16	H41	1.081921
C16	C18	1.385334
C17	C19	1.386585
C17	H42	1.081490
C18	C19	1.385490
C18	H43	1.081351
C20	H45	1.093763
C20	C21	1.502684
C20	H44	1.092102
C21	C22	1.387008
C21	C23	1.393306
C22	C25	1.389672
C22	H46	1.083660
C23	H47	1.083212
C23	C26	1.381092
C24	C25	1.392686
C24	C26	1.397790
C25	H48	1.077004
C26	H49	1.083750
C28	C30	1.388385
C28	C29	1.490329
C28	C31	1.389893
C30	C32	1.378602
C31	C33	1.378063
C32	H52	1.081378
C32	C34	1.386220
C33	C34	1.387398
C33	H53	1.081351
C34	H54	1.081040

Solvation input


CPCM Dielectric	-0.04797732Eh
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	-2014.65219581	Eh
Nuclear Repulsion	3278.83665116	Eh
Electronic Energy	-5293.48884697	Eh
One Electron Energy	-9277.59504626	Eh
Two Electron Energy	3984.10619929	Eh
Potential Energy	-4022.29424255	Eh
Kinetic Energy	2007.64204674	Eh
Virial Ratio	2.00349173
Dispersion correction	-0.025301665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.04493	-22.40830	-2.36337
y	-17.56697	17.66689	0.09993
z	-10.58105	9.13664	-1.44441
μ [Debye]			7.04487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65219581	Eh
Final Single Point Energy	-2014.67749747
CPCM Dielectric	-0.04797732	Eh
Nuclear Repulsion	3278.83665116	Eh
Dispersion correction	-0.025301665	Eh

Report data

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