Flucycloxuron_Z_CONF113_water

Title:	Flucycloxuron_Z_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343716
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_CONF113_water
Cl	6.736593	4.563652	0.050230
F	-7.136779	-0.791109	-1.243255
F	-5.354916	1.834098	2.185322
O	3.812010	-2.843224	-0.472566
O	-2.938730	-0.121577	-2.772471
O	-4.220912	-0.589248	1.132488
N	4.176762	-1.532218	-0.603256
N	-2.282018	-0.927966	-0.736765
N	-4.341124	0.118021	-1.030206
C	5.182720	-1.950945	1.573654
C	5.252555	-1.375174	2.952615
C	4.102828	-2.250817	2.576739
C	4.846970	-1.106853	0.397249
C	5.297095	0.296470	0.317337
C	6.522649	0.671277	0.866218
C	4.527442	1.268225	-0.322216
C	6.975928	1.977281	0.778744
C	4.964197	2.579615	-0.409493
C	6.188212	2.923858	0.143457
C	2.900699	-3.204456	-1.495178
C	1.546857	-2.578072	-1.315136
C	0.940902	-2.517117	-0.062261
C	0.849747	-2.067003	-2.399461
C	-1.013903	-1.455663	-1.009223
C	-0.314496	-1.962329	0.089781
C	-0.418959	-1.515764	-2.266885
C	-3.129680	-0.323889	-1.587330
C	-6.192015	0.514481	0.450146
C	-4.829776	-0.047652	0.228174
C	-7.305333	0.116422	-0.277230
C	-6.407237	1.431396	1.471495
C	-8.571563	0.600342	-0.025503
C	-7.651117	1.952672	1.753383
C	-8.731305	1.525621	0.994723
H	5.859216	-2.772229	1.358836
H	5.057802	-0.317580	3.078571
H	6.008296	-1.770923	3.618067
H	4.053209	-3.254737	2.977233
H	3.139386	-1.777738	2.431727
H	7.143127	-0.062126	1.363961
H	3.566283	1.007298	-0.744431
H	7.932183	2.248747	1.204551
H	4.350027	3.324018	-0.897674
H	3.307360	-2.961183	-2.481046
H	2.832725	-4.292136	-1.427115
H	1.447052	-2.905934	0.812954
H	1.300075	-2.094404	-3.384643
H	-0.762941	-1.923454	1.075719
H	-0.914549	-1.139129	-3.145635
H	-2.595262	-1.004838	0.226221
H	-4.914139	0.623101	-1.695292
H	-9.413040	0.256719	-0.611237
H	-7.772079	2.676437	2.547630
H	-9.715804	1.919894	1.204251

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	1.731571
F2	C30	1.336124
F3	C31	1.333828
O4	N7	1.367063
O4	C20	1.416584
O5	C27	1.217354
O6	C29	1.217303
N7	C13	1.277155
N8	C24	1.400290
N8	H50	1.015565
N8	C27	1.344210
N9	H51	1.012814
N9	C29	1.360055
N9	C27	1.404731
C10	C13	1.486320
C10	H35	1.085496
C10	C11	1.495969
C10	C12	1.504084
C11	H37	1.081937
C11	C12	1.493287
C11	H36	1.082727
C12	H39	1.083076
C12	H38	1.081995
C13	C14	1.475911
C14	C15	1.394178
C14	C16	1.394884
C15	C17	1.385193
C15	H40	1.081952
C16	C18	1.384961
C16	H41	1.081746
C17	H42	1.081401
C17	C19	1.385675
C18	C19	1.386532
C18	H43	1.081509
C20	H44	1.093842
C20	C21	1.502551
C20	H45	1.091925
C21	C23	1.386692
C21	C22	1.393052
C22	H46	1.083221
C22	C25	1.380917
C23	C26	1.389624
C23	H47	1.083573
C24	C25	1.397745
C24	C26	1.392582
C25	H48	1.083830
C26	H49	1.076877
C28	C31	1.389319
C28	C30	1.388166
C28	C29	1.490289
C30	C32	1.378725
C31	C33	1.377834
C32	H52	1.081316
C32	C34	1.386550
C33	H53	1.081340
C33	C34	1.387351
C34	H54	1.081014

Solvation input


CPCM Dielectric	-0.04802635Eh
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	-2014.65236554	Eh
Nuclear Repulsion	3299.81393714	Eh
Electronic Energy	-5314.46630268	Eh
One Electron Energy	-9319.58458179	Eh
Two Electron Energy	4005.11827911	Eh
Potential Energy	-4022.29529512	Eh
Kinetic Energy	2007.64292959	Eh
Virial Ratio	2.00349138
Dispersion correction	-0.025504181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.14007	-23.34198	-2.20191
y	-20.48402	20.38701	-0.09701
z	6.01918	-4.60911	1.41007
μ [Debye]			6.65065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65236554	Eh
Final Single Point Energy	-2014.67786972
CPCM Dielectric	-0.04802635	Eh
Nuclear Repulsion	3299.81393714	Eh
Dispersion correction	-0.025504181	Eh

Report data

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