Flucycloxuron_E_CONF100_water

Title:	Flucycloxuron_E_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343943
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_CONF100_water
Cl	-5.260471	-2.374243	-5.697361
F	6.460807	2.415479	1.547964
F	5.543585	-2.130568	0.987787
O	-4.391675	1.322569	-0.450414
O	2.241117	2.124910	3.202901
O	3.948999	0.114900	0.012323
N	-4.488855	0.351211	0.516737
N	1.770103	1.284776	1.129427
N	3.883694	1.075212	2.078399
C	-4.716240	-1.947344	1.015183
C	-3.411999	-2.421944	1.613415
C	-4.432604	-1.752999	2.470486
C	-4.683363	-0.820440	0.054576
C	-4.830675	-1.168128	-1.377004
C	-5.771013	-0.544629	-2.194896
C	-4.034848	-2.177445	-1.914448
C	-5.913544	-0.917558	-3.521661
C	-4.154502	-2.547481	-3.244526
C	-5.096584	-1.912057	-4.036756
C	-3.720862	2.450648	0.081756
C	-2.277154	2.162541	0.383092
C	-1.687847	2.601103	1.559077
C	-1.490001	1.442624	-0.513275
C	0.422140	1.620720	0.954660
C	-0.353240	2.348199	1.853806
C	-0.165306	1.174533	-0.232969
C	2.562417	1.541352	2.183901
C	5.948021	0.153798	1.265495
C	4.502252	0.443906	1.045681
C	6.888430	1.151918	1.478754
C	6.425998	-1.147356	1.176085
C	8.237175	0.892268	1.598043
C	7.762651	-1.458318	1.300863
C	8.663510	-0.423827	1.508627
H	-5.421389	-2.727703	0.753124
H	-2.520775	-1.862682	1.357551
H	-3.264653	-3.489462	1.710713
H	-4.997367	-2.365480	3.160764
H	-4.228190	-0.751489	2.822762
H	-6.421102	0.223519	-1.798578
H	-3.302563	-2.679630	-1.295680
H	-6.654652	-0.434133	-4.143404
H	-3.521749	-3.324228	-3.651441
H	-3.812254	3.215136	-0.692621
H	-4.231755	2.822397	0.975271
H	-2.279048	3.155032	2.278601
H	-1.909925	1.077571	-1.442557
H	0.051132	2.714707	2.782399
H	0.426553	0.609456	-0.943581
H	2.197508	0.772764	0.363410
H	4.433182	1.263650	2.907857
H	8.936719	1.702158	1.752882
H	8.091656	-2.486348	1.237222
H	9.716658	-0.648477	1.602951

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	1.731498
F2	C30	1.335754
F3	C31	1.334472
O4	C20	1.416248
O4	N7	1.374177
O5	C27	1.217430
O6	C29	1.217441
N7	C13	1.274438
N8	C24	1.400145
N8	C27	1.343692
N8	H50	1.015684
N9	C29	1.359289
N9	C27	1.405059
N9	H51	1.012643
C10	H35	1.083914
C10	C11	1.511348
C10	C12	1.495368
C10	C13	1.481134
C11	H36	1.082830
C11	H37	1.082022
C11	C12	1.491205
C12	H38	1.081931
C12	H39	1.081159
C13	C14	1.480544
C14	C15	1.393533
C14	C16	1.393165
C15	C17	1.385531
C15	H40	1.081543
C16	H41	1.082268
C16	C18	1.385767
C17	H42	1.081437
C17	C19	1.386281
C18	C19	1.385247
C18	H43	1.081338
C20	C21	1.502698
C20	H45	1.094339
C20	H44	1.091995
C21	C23	1.393328
C21	C22	1.386564
C22	C25	1.389965
C22	H46	1.083545
C23	H47	1.083127
C23	C26	1.380312
C24	C26	1.398084
C24	C25	1.392445
C25	H48	1.077093
C26	H49	1.083780
C28	C30	1.387837
C28	C29	1.490882
C28	C31	1.389049
C30	C32	1.378681
C31	C33	1.378009
C32	C34	1.386313
C32	H52	1.081323
C33	H53	1.081268
C33	C34	1.387402
C34	H54	1.080965

Solvation input


CPCM Dielectric	-0.04756545Eh
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	-2014.65095297	Eh
Nuclear Repulsion	3339.10402665	Eh
Electronic Energy	-5353.75497963	Eh
One Electron Energy	-9398.19945766	Eh
Two Electron Energy	4044.44447803	Eh
Potential Energy	-4022.29496858	Eh
Kinetic Energy	2007.64401561	Eh
Virial Ratio	2.00349013
Dispersion correction	-0.025873744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.70685	24.18094	2.47409
y	0.04408	-1.06948	-1.02540
z	14.28304	-13.76157	0.52147
μ [Debye]			6.93520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65095297	Eh
Final Single Point Energy	-2014.67682672
CPCM Dielectric	-0.04756545	Eh
Nuclear Repulsion	3339.10402665	Eh
Dispersion correction	-0.025873744	Eh

Report data

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