Flucycloxuron_Z_CONF148_water

Title:	Flucycloxuron_Z_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343702
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_CONF148_water
Cl	7.326150	4.544475	-0.300381
F	-6.478538	-0.648446	2.180446
F	-6.023054	2.150818	-1.525187
O	3.831487	-2.616651	-0.552726
O	-3.642996	-2.987569	-0.652235
O	-3.876060	1.063650	0.158541
N	4.291640	-1.344023	-0.708206
N	-2.352081	-1.124800	-0.372308
N	-4.673208	-1.045596	-0.176152
C	5.034288	-1.645757	1.596241
C	4.826487	-0.971661	2.916504
C	3.815228	-1.951583	2.416039
C	4.880834	-0.886311	0.328236
C	5.455348	0.466956	0.189794
C	4.901928	1.405770	-0.682300
C	6.592805	0.821196	0.913616
C	5.470027	2.658727	-0.835423
C	7.176494	2.069265	0.764435
C	6.609002	2.979561	-0.111877
C	2.917312	-2.950530	-1.593266
C	1.524281	-2.484097	-1.286181
C	1.150045	-1.151879	-1.450771
C	0.575796	-3.371719	-0.793013
C	-1.080916	-1.638156	-0.667229
C	-0.131532	-0.733112	-1.144334
C	-0.714792	-2.968307	-0.481357
C	-3.515125	-1.800063	-0.418620
C	-6.207217	0.734093	0.318897
C	-4.803619	0.278448	0.102693
C	-6.994430	0.275706	1.364533
C	-6.757104	1.708594	-0.502296
C	-8.266967	0.752065	1.600461
C	-8.027753	2.207403	-0.315441
C	-8.774466	1.721197	0.748051
H	5.790485	-2.424581	1.565632
H	4.553470	0.076269	2.914085
H	5.471973	-1.262203	3.734799
H	3.754853	-2.926011	2.882524
H	2.865669	-1.560581	2.072562
H	4.007955	1.165339	-1.242275
H	7.045260	0.116274	1.598332
H	5.024264	3.377131	-1.509873
H	8.064459	2.322563	1.327347
H	3.273851	-2.542201	-2.541772
H	2.944384	-4.038542	-1.661778
H	1.858885	-0.429959	-1.836937
H	0.843445	-4.411017	-0.644232
H	-0.406654	0.304772	-1.289700
H	-1.408216	-3.692988	-0.085274
H	-2.413717	-0.118745	-0.253075
H	-5.521130	-1.596301	-0.239250
H	-8.844974	0.377060	2.433912
H	-8.424214	2.958009	-0.985367
H	-9.770948	2.105560	0.915138

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	1.731702
F2	C30	1.336381
F3	C31	1.334428
O4	N7	1.362166
O4	C20	1.424751
O5	C27	1.217003
O6	C29	1.216564
N7	C13	1.277052
N8	H50	1.014969
N8	C27	1.345658
N8	C24	1.402274
N9	C27	1.403270
N9	H51	1.013030
N9	C29	1.359358
C10	H35	1.085973
C10	C11	1.496890
C10	C12	1.500568
C10	C13	1.485982
C11	H37	1.081977
C11	C12	1.494442
C11	H36	1.082913
C12	H39	1.082830
C12	H38	1.082018
C13	C14	1.476673
C14	C16	1.393992
C14	C15	1.395777
C15	C17	1.384227
C15	H40	1.081927
C16	H41	1.081881
C16	C18	1.385866
C17	C19	1.386981
C17	H42	1.081523
C18	H43	1.081440
C18	C19	1.385139
C20	C21	1.500799
C20	H44	1.092482
C20	H45	1.090503
C21	C23	1.389500
C21	C22	1.393538
C22	C25	1.382646
C22	H46	1.082934
C23	C26	1.387620
C23	H47	1.083472
C24	C26	1.392084
C24	C25	1.395731
C25	H48	1.083525
C26	H49	1.078370
C28	C30	1.386787
C28	C31	1.387943
C28	C29	1.491457
C30	C32	1.379105
C31	C33	1.377779
C32	C34	1.386858
C32	H52	1.081370
C33	H53	1.081384
C33	C34	1.387441
C34	H54	1.081032

Solvation input


CPCM Dielectric	-0.04840477Eh
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	-2014.65089251	Eh
Nuclear Repulsion	3287.84565119	Eh
Electronic Energy	-5302.49654370	Eh
One Electron Energy	-9295.46995274	Eh
Two Electron Energy	3992.97340904	Eh
Potential Energy	-4022.30225910	Eh
Kinetic Energy	2007.65136659	Eh
Virial Ratio	2.00348643
Dispersion correction	-0.025569681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85381	-21.24036	-2.38655
y	-19.08051	19.43527	0.35476
z	6.14929	-5.23614	0.91315
μ [Debye]			6.55731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65089251	Eh
Final Single Point Energy	-2014.67646219
CPCM Dielectric	-0.04840477	Eh
Nuclear Repulsion	3287.84565119	Eh
Dispersion correction	-0.025569681	Eh

Report data

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