Flucycloxuron_E_CONF338_water

Title:	Flucycloxuron_E_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343857
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_CONF338_water
Cl	-3.112768	-1.441136	-5.483255
F	5.843208	-0.077882	-1.153065
F	5.661288	0.608578	3.467041
O	-4.705572	1.519908	-0.109229
O	1.410122	-0.667416	2.630627
O	3.946552	1.570395	0.254287
N	-4.962848	0.471320	0.749577
N	1.446661	1.090386	1.172859
N	3.389025	-0.056378	1.749094
C	-5.200722	-1.841734	1.010877
C	-5.828846	-3.078997	0.426383
C	-4.407494	-3.113963	0.861118
C	-4.884287	-0.666444	0.178900
C	-4.459956	-0.848842	-1.230467
C	-3.105385	-0.816973	-1.549152
C	-5.393231	-1.051368	-2.240022
C	-2.684333	-0.998675	-2.856644
C	-4.985283	-1.232272	-3.553661
C	-3.632025	-1.206836	-3.847271
C	-4.033580	2.560620	0.590151
C	-2.587736	2.219862	0.800702
C	-2.163453	1.540581	1.936803
C	-1.644320	2.503832	-0.182496
C	0.086715	1.419818	1.100604
C	-0.844128	1.141930	2.099475
C	-0.325637	2.114857	-0.037164
C	2.001022	0.096607	1.889852
C	5.694698	0.266417	1.154561
C	4.268070	0.669158	1.006601
C	6.450027	-0.061923	0.035106
C	6.354186	0.267779	2.376364
C	7.784728	-0.395769	0.111606
C	7.691598	-0.042859	2.500944
C	8.397948	-0.378818	1.356039
H	-5.504442	-1.585166	2.018383
H	-6.036941	-3.102746	-0.635154
H	-6.571317	-3.574606	1.037543
H	-4.152988	-3.636948	1.773289
H	-3.642502	-3.148584	0.095676
H	-2.368087	-0.654728	-0.772463
H	-6.450362	-1.069403	-2.008252
H	-1.629981	-0.976907	-3.095925
H	-5.718283	-1.391798	-4.332588
H	-4.135291	3.442433	-0.043517
H	-4.536280	2.763804	1.539965
H	-2.871687	1.319528	2.725780
H	-1.940118	3.039041	-1.076953
H	-0.559840	0.637195	3.008951
H	0.393456	2.349129	-0.813097
H	2.061564	1.586515	0.535354
H	3.757010	-0.827390	2.292521
H	8.332178	-0.663099	-0.781851
H	8.169916	-0.019078	3.470451
H	9.446103	-0.631598	1.433959

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	1.732330
F2	C30	1.334254
F3	C31	1.336349
O4	C20	1.422599
O4	N7	1.379593
O5	C27	1.217227
O6	C29	1.217201
N7	C13	1.275285
N8	C24	1.401142
N8	H50	1.015215
N8	C27	1.344988
N9	H51	1.012514
N9	C27	1.403485
N9	C29	1.360301
C10	C12	1.506720
C10	C11	1.505654
C10	H35	1.083116
C10	C13	1.474321
C11	H37	1.081854
C11	C12	1.486761
C11	H36	1.082002
C12	H39	1.082734
C12	H38	1.081824
C13	C14	1.483119
C14	C16	1.389684
C14	C15	1.391919
C15	H40	1.083133
C15	C17	1.385581
C16	C18	1.387370
C16	H41	1.082390
C17	C19	1.386648
C17	H42	1.081382
C18	C19	1.384977
C18	H43	1.081418
C20	H45	1.093681
C20	C21	1.500304
C20	H44	1.090630
C21	C22	1.390023
C21	C23	1.391888
C22	H46	1.083026
C22	C25	1.387805
C23	H47	1.083512
C23	C26	1.382515
C24	C25	1.393353
C24	C26	1.395575
C25	H48	1.078297
C26	H49	1.083536
C28	C31	1.388427
C28	C29	1.489752
C28	C30	1.389787
C30	C32	1.377945
C31	C33	1.378654
C32	C34	1.387422
C32	H52	1.081403
C33	H53	1.081341
C33	C34	1.386581
C34	H54	1.081017

Solvation input


CPCM Dielectric	-0.04977103Eh
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	-2014.65083927	Eh
Nuclear Repulsion	3411.81269617	Eh
Electronic Energy	-5426.46353544	Eh
One Electron Energy	-9543.64803690	Eh
Two Electron Energy	4117.18450146	Eh
Potential Energy	-4022.30226765	Eh
Kinetic Energy	2007.65142838	Eh
Virial Ratio	2.00348637
Dispersion correction	-0.027485769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.05224	31.58982	2.53758
y	-4.32389	3.40721	-0.91668
z	11.28301	-10.80527	0.47775
μ [Debye]			6.96465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65083927	Eh
Final Single Point Energy	-2014.67832504
CPCM Dielectric	-0.04977103	Eh
Nuclear Repulsion	3411.81269617	Eh
Dispersion correction	-0.027485769	Eh

Report data

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