Flucycloxuron_E_CONF352_water

Title:	Flucycloxuron_E_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343846
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_CONF352_water
Cl	-2.163973	-1.276294	-5.160223
F	5.265476	-0.757273	-1.150804
F	5.649969	1.051596	3.134394
O	-4.890351	1.495931	-0.158485
O	1.243658	-0.318520	2.923722
O	3.652018	1.410650	0.037788
N	-5.131281	0.429897	0.689344
N	1.205867	1.175342	1.194845
N	3.162499	0.077887	1.820289
C	-5.116828	-1.892904	0.976120
C	-5.492946	-3.200916	0.331217
C	-4.162069	-3.059178	0.978263
C	-4.826732	-0.694239	0.168696
C	-4.180294	-0.837895	-1.159551
C	-2.798556	-0.712502	-1.267583
C	-4.932109	-1.096171	-2.299586
C	-2.171880	-0.845139	-2.496559
C	-4.317040	-1.232935	-3.535502
C	-2.940231	-1.105386	-3.620742
C	-4.287538	2.564050	0.564070
C	-2.834575	2.281375	0.805283
C	-1.886267	2.568009	-0.172727
C	-2.408809	1.623882	1.952164
C	-0.151567	1.512961	1.132104
C	-0.565112	2.195203	-0.014501
C	-1.086288	1.241005	2.129384
C	1.791345	0.295519	2.027063
C	5.411566	0.157003	0.991879
C	3.998049	0.620688	0.896085
C	6.013157	-0.492231	-0.077144
C	6.203432	0.407589	2.102619
C	7.332121	-0.890289	-0.055624
C	7.529535	0.036794	2.168805
C	8.083851	-0.616157	1.078099
H	-5.599712	-1.669709	1.919642
H	-5.531044	-3.250919	-0.749157
H	-6.255141	-3.782675	0.832119
H	-3.990930	-3.542247	1.930952
H	-3.289201	-3.005381	0.340245
H	-2.198635	-0.515341	-0.387601
H	-6.008038	-1.192991	-2.231386
H	-1.097604	-0.745575	-2.570850
H	-4.909777	-1.434823	-4.417166
H	-4.414692	3.444231	-0.067297
H	-4.822118	2.736836	1.502670
H	-2.182205	3.084970	-1.077759
H	-3.120250	1.398501	2.737058
H	0.154622	2.427237	-0.790511
H	-0.807051	0.742593	3.042705
H	1.793230	1.564178	0.463512
H	3.553069	-0.601498	2.461459
H	7.762106	-1.403114	-0.905005
H	8.115324	0.256373	3.050780
H	9.121322	-0.917970	1.111573

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	1.732567
F2	C30	1.334923
F3	C31	1.336273
O4	C20	1.423498
O4	N7	1.383217
O5	C27	1.216964
O6	C29	1.216738
N7	C13	1.275738
N8	C27	1.345162
N8	C24	1.400196
N8	H50	1.015400
N9	C27	1.403632
N9	H51	1.012525
N9	C29	1.359018
C10	C11	1.506074
C10	C12	1.507237
C10	H35	1.083156
C10	C13	1.474072
C11	C12	1.486604
C11	H37	1.081798
C11	H36	1.082201
C12	H39	1.082525
C12	H38	1.081786
C13	C14	1.484170
C14	C15	1.391616
C14	C16	1.389824
C15	C17	1.385892
C15	H40	1.083119
C16	H41	1.082427
C16	C18	1.387264
C17	C19	1.386319
C17	H42	1.081435
C18	H43	1.081401
C18	C19	1.385329
C20	H45	1.093892
C20	C21	1.499730
C20	H44	1.090647
C21	C23	1.388852
C21	C22	1.392103
C22	C25	1.381836
C22	H46	1.083472
C23	H47	1.083053
C23	C26	1.388187
C24	C26	1.393639
C24	C25	1.396845
C25	H48	1.083535
C26	H49	1.077285
C28	C30	1.387886
C28	C29	1.490708
C28	C31	1.386935
C30	C32	1.377889
C31	C33	1.378557
C32	C34	1.387651
C32	H52	1.081353
C33	C34	1.386813
C33	H53	1.081316
C34	H54	1.080998

Solvation input


CPCM Dielectric	-0.04898144Eh
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	-2014.65017543	Eh
Nuclear Repulsion	3467.89409949	Eh
Electronic Energy	-5482.54427492	Eh
One Electron Energy	-9655.57716959	Eh
Two Electron Energy	4173.03289467	Eh
Potential Energy	-4022.30513743	Eh
Kinetic Energy	2007.65496200	Eh
Virial Ratio	2.00348427
Dispersion correction	-0.028702567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55374	32.11512	2.56138
y	-4.67805	3.56729	-1.11076
z	10.93115	-10.55713	0.37402
μ [Debye]			7.15974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65017543	Eh
Final Single Point Energy	-2014.678878
CPCM Dielectric	-0.04898144	Eh
Nuclear Repulsion	3467.89409949	Eh
Dispersion correction	-0.028702567	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License