Flucycloxuron_E_CONF254_water

Title:	Flucycloxuron_E_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343913
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_CONF254_water
Cl	-4.898608	-1.988391	-5.615766
F	6.494441	1.136791	-0.929053
F	5.641567	-0.683947	3.289727
O	-4.394617	1.237586	-0.232602
O	2.403834	2.422839	3.093258
O	3.961241	0.130364	0.023021
N	-4.543324	0.278407	0.745071
N	1.827663	1.345321	1.161446
N	4.013775	1.335439	1.956380
C	-5.013773	-1.966109	1.229016
C	-6.002990	-3.063669	0.933568
C	-4.546937	-3.367312	0.935243
C	-4.782327	-0.877428	0.262704
C	-4.821957	-1.158401	-1.193283
C	-6.017086	-1.088169	-1.899589
C	-3.649190	-1.483006	-1.867343
C	-6.047548	-1.344127	-3.262283
C	-3.665332	-1.740744	-3.229271
C	-4.868384	-1.667863	-3.913681
C	-3.722569	2.364955	0.296624
C	-2.268552	2.094669	0.562228
C	-1.662857	2.508137	1.739071
C	-1.483921	1.430061	-0.378240
C	0.463001	1.631992	1.039074
C	-0.312439	2.291978	1.988528
C	-0.143506	1.199657	-0.144050
C	2.680027	1.745463	2.120136
C	6.013237	0.248829	1.179334
C	4.567599	0.555069	0.989782
C	6.928142	0.513113	0.167135
C	6.502544	-0.386800	2.312396
C	8.262589	0.185043	0.266865
C	7.826232	-0.745619	2.453630
C	8.701168	-0.449943	1.419715
H	-4.949966	-1.646081	2.261887
H	-6.519252	-3.047138	-0.017753
H	-6.606765	-3.406151	1.763398
H	-4.133388	-3.923550	1.765869
H	-4.064840	-3.557773	-0.015177
H	-6.936824	-0.832907	-1.389067
H	-2.711295	-1.537539	-1.329177
H	-6.981445	-1.288992	-3.804581
H	-2.748927	-1.993076	-3.745045
H	-3.835613	3.135875	-0.468640
H	-4.218600	2.725460	1.203003
H	-2.252614	3.014362	2.494059
H	-1.916603	1.085665	-1.309722
H	0.104393	2.632696	2.921547
H	0.447568	0.682061	-0.890603
H	2.232500	0.805924	0.401868
H	4.621309	1.677438	2.690509
H	8.943267	0.420194	-0.539637
H	8.162217	-1.248694	3.349939
H	9.743374	-0.721818	1.511623

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	1.732266
F2	C30	1.333679
F3	C31	1.335947
O4	C20	1.415164
O4	N7	1.377673
O5	C27	1.217410
O6	C29	1.217650
N7	C13	1.275051
N8	H50	1.015776
N8	C24	1.399806
N8	C27	1.343772
N9	C27	1.404927
N9	H51	1.012426
N9	C29	1.360151
C10	H35	1.083195
C10	C11	1.506810
C10	C12	1.505858
C10	C13	1.473958
C11	H37	1.081876
C11	C12	1.487378
C11	H36	1.082502
C12	H39	1.082585
C12	H38	1.081833
C13	C14	1.483379
C14	C16	1.391081
C14	C15	1.390012
C15	H40	1.082455
C15	C17	1.386859
C16	C18	1.386195
C16	H41	1.082702
C17	H42	1.081337
C17	C19	1.385479
C18	H43	1.081431
C18	C19	1.386024
C20	C21	1.502586
C20	H45	1.094319
C20	H44	1.092120
C21	C23	1.393495
C21	C22	1.386644
C22	C25	1.390173
C22	H46	1.083552
C23	H47	1.083273
C23	C26	1.380088
C24	C26	1.398051
C24	C25	1.392247
C25	H48	1.077201
C26	H49	1.083797
C28	C31	1.388263
C28	C30	1.389764
C28	C29	1.489826
C30	C32	1.377797
C31	C33	1.378712
C32	H52	1.081233
C32	C34	1.387307
C33	H53	1.081360
C33	C34	1.386332
C34	H54	1.080998

Solvation input


CPCM Dielectric	-0.05000764Eh
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	-2014.65251656	Eh
Nuclear Repulsion	3330.04632000	Eh
Electronic Energy	-5344.69883656	Eh
One Electron Energy	-9379.96428363	Eh
Two Electron Energy	4035.26544707	Eh
Potential Energy	-4022.30366517	Eh
Kinetic Energy	2007.65114861	Eh
Virial Ratio	2.00348734
Dispersion correction	-0.026203929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.72751	29.04026	2.31275
y	-4.34102	3.14468	-1.19634
z	11.81125	-11.36624	0.44502
μ [Debye]			6.71443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65251656	Eh
Final Single Point Energy	-2014.67872049
CPCM Dielectric	-0.05000764	Eh
Nuclear Repulsion	3330.04632	Eh
Dispersion correction	-0.026203929	Eh

Report data

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