Flucycloxuron_Z_CONF107_water

Title:	Flucycloxuron_Z_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343719
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_CONF107_water
Cl	6.368737	4.032539	2.374087
F	-5.169608	2.299990	-1.845761
F	-7.040304	-0.908781	0.981010
O	3.841963	-2.853266	-0.738399
O	-2.631574	-0.700375	2.368051
O	-4.228700	-0.408382	-1.434698
N	4.142346	-1.734326	-0.018138
N	-2.202423	-1.182398	0.175001
N	-4.161671	-0.112031	0.824085
C	5.148882	-1.026710	-2.122717
C	4.067718	-0.993814	-3.165434
C	5.063279	0.116860	-3.084260
C	4.776370	-0.856011	-0.694018
C	5.150014	0.364830	0.046766
C	6.310648	1.063316	-0.281846
C	4.369106	0.829922	1.105809
C	6.694800	2.187114	0.432832
C	4.736301	1.955277	1.822886
C	5.902138	2.624228	1.481372
C	2.928997	-3.663566	-0.009905
C	1.573385	-3.028600	0.079673
C	1.011444	-2.686190	1.300062
C	0.857147	-2.731104	-1.078166
C	-0.942787	-1.788173	0.228008
C	-0.235072	-2.077907	1.391516
C	-0.378587	-2.121337	-1.007654
C	-2.935412	-0.692566	1.189565
C	-6.057791	0.680370	-0.421146
C	-4.736952	-0.008631	-0.403229
C	-6.231830	1.818718	-1.196942
C	-7.172181	0.203770	0.253160
C	-7.439729	2.474020	-1.295126
C	-8.405116	0.816089	0.175975
C	-8.525448	1.957306	-0.602405
H	5.945334	-1.744198	-2.295903
H	3.056971	-0.786403	-2.835903
H	4.135476	-1.701228	-3.981393
H	5.827717	0.184909	-3.846965
H	4.718435	1.072861	-2.710709
H	6.936863	0.727690	-1.097838
H	3.453881	0.318164	1.370741
H	7.603352	2.711355	0.170036
H	4.115177	2.307283	2.635202
H	2.888112	-4.599405	-0.569398
H	3.321670	-3.885119	0.986241
H	1.551648	-2.899183	2.214765
H	1.265188	-2.979550	-2.050830
H	-0.627638	-1.839433	2.365893
H	-0.918647	-1.898547	-1.920514
H	-2.602244	-1.079919	-0.753232
H	-4.658849	0.288736	1.610326
H	-7.530138	3.366577	-1.898750
H	-9.251659	0.406531	0.709572
H	-9.483365	2.453431	-0.671879

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	1.731472
F2	C30	1.334505
F3	C31	1.336012
O4	N7	1.364197
O4	C20	1.421547
O5	C27	1.217049
O6	C29	1.217394
N7	C13	1.276808
N8	C24	1.398734
N8	H50	1.015862
N8	C27	1.344079
N9	C29	1.359389
N9	H51	1.012904
N9	C27	1.405101
C10	C12	1.496544
C10	H35	1.085872
C10	C11	1.502417
C10	C13	1.486299
C11	C12	1.493763
C11	H36	1.083153
C11	H37	1.082042
C12	H38	1.081996
C12	H39	1.082772
C13	C14	1.476084
C14	C16	1.395600
C14	C15	1.393894
C15	C17	1.386095
C15	H40	1.081958
C16	C18	1.384000
C16	H41	1.081537
C17	H42	1.081368
C17	C19	1.385214
C18	C19	1.386832
C18	H43	1.081462
C20	H45	1.093428
C20	C21	1.499630
C20	H44	1.091100
C21	C23	1.393590
C21	C22	1.386496
C22	H46	1.083452
C22	C25	1.390027
C23	C26	1.379792
C23	H47	1.083650
C24	C25	1.392321
C24	C26	1.398635
C25	H48	1.077213
C26	H49	1.083796
C28	C29	1.489852
C28	C31	1.386976
C28	C30	1.388519
C30	C32	1.377709
C31	C33	1.378775
C32	H52	1.081293
C32	C34	1.387675
C33	H53	1.081249
C33	C34	1.386626
C34	H54	1.081005

Solvation input


CPCM Dielectric	-0.04803759Eh
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	-2014.65238626	Eh
Nuclear Repulsion	3320.97204454	Eh
Electronic Energy	-5335.62443080	Eh
One Electron Energy	-9361.98621663	Eh
Two Electron Energy	4026.36178583	Eh
Potential Energy	-4022.31498899	Eh
Kinetic Energy	2007.66260273	Eh
Virial Ratio	2.00348155
Dispersion correction	-0.025721625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21056	-23.46363	-2.25308
y	-15.72431	16.27111	0.54680
z	-14.22210	12.77971	-1.44239
μ [Debye]			6.94047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65238626	Eh
Final Single Point Energy	-2014.67810789
CPCM Dielectric	-0.04803759	Eh
Nuclear Repulsion	3320.97204454	Eh
Dispersion correction	-0.025721625	Eh

Report data

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