Flucycloxuron_E_CONF336_water

Title:	Flucycloxuron_E_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343859
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_CONF336_water
Cl	-3.007411	0.110617	-5.690131
F	5.982382	1.654570	0.288568
F	5.049007	-2.087480	2.917288
O	-5.017415	1.269810	0.280189
O	1.724236	0.237304	-1.085557
O	3.452100	0.390463	2.671757
N	-5.038012	-0.014835	0.799651
N	1.275783	0.779510	1.088143
N	3.394361	0.081649	0.414553
C	-4.637690	-2.313161	0.418125
C	-3.480006	-2.695874	1.312142
C	-4.870359	-2.685180	1.847877
C	-4.715301	-0.911365	-0.047638
C	-4.332400	-0.660869	-1.455509
C	-3.096730	-1.120634	-1.904078
C	-5.162723	0.019981	-2.341474
C	-2.679392	-0.884215	-3.204161
C	-4.765318	0.247072	-3.649288
C	-3.519961	-0.197301	-4.065147
C	-4.277738	2.111966	1.148981
C	-2.811219	1.783245	1.121863
C	-2.129552	1.415310	2.274986
C	-2.104699	1.804249	-0.076456
C	-0.087298	1.101889	1.027349
C	-0.785760	1.083453	2.233677
C	-0.760395	1.473210	-0.137188
C	2.062152	0.371170	0.076033
C	5.465667	-0.211342	1.595988
C	4.011580	0.125006	1.624484
C	6.408568	0.576320	0.952647
C	5.940271	-1.309193	2.300045
C	7.759399	0.301655	0.994037
C	7.278531	-1.630238	2.364512
C	8.183232	-0.810171	1.705867
H	-4.914809	-3.044592	-0.331421
H	-2.813514	-1.898525	1.617803
H	-2.997751	-3.646179	1.126160
H	-5.353426	-3.636988	2.025403
H	-5.146965	-1.904078	2.541854
H	-2.437766	-1.653947	-1.231215
H	-6.137507	0.365580	-2.025038
H	-1.710063	-1.231177	-3.534631
H	-5.420295	0.771590	-4.331412
H	-4.460904	3.122661	0.779694
H	-4.665691	2.052792	2.171035
H	-2.652401	1.381971	3.223139
H	-2.605747	2.089814	-0.993925
H	-0.275809	0.799164	3.146628
H	-0.253926	1.522804	-1.087428
H	1.687695	0.764136	2.015585
H	3.950880	-0.206595	-0.381080
H	8.463130	0.945666	0.485070
H	7.605601	-2.500422	2.916933
H	9.238127	-1.042169	1.749082

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	1.731501
F2	C30	1.336136
F3	C31	1.334568
O4	C20	1.418150
O4	N7	1.385849
O5	C27	1.217127
O6	C29	1.216662
N7	C13	1.275071
N8	C27	1.345171
N8	C24	1.402004
N8	H50	1.014917
N9	C27	1.404706
N9	C29	1.358960
N9	H51	1.012833
C10	C11	1.511942
C10	C12	1.495568
C10	C13	1.479186
C10	H35	1.083331
C11	H36	1.083239
C11	H37	1.081776
C11	C12	1.490036
C12	H39	1.080849
C12	H38	1.082039
C13	C14	1.480359
C14	C15	1.392652
C14	C16	1.392094
C15	C17	1.385742
C15	H40	1.082313
C16	C18	1.385597
C16	H41	1.081561
C17	C19	1.385534
C17	H42	1.081292
C18	C19	1.386117
C18	H43	1.081391
C20	C21	1.503154
C20	H45	1.094808
C20	H44	1.091525
C21	C22	1.389150
C21	C23	1.391251
C22	C25	1.384779
C22	H46	1.083271
C23	C26	1.385795
C23	H47	1.083672
C24	C25	1.394065
C24	C26	1.395380
C25	H48	1.083674
C26	H49	1.077927
C28	C29	1.492753
C28	C31	1.387884
C28	C30	1.386853
C30	C32	1.379093
C31	C33	1.377739
C32	C34	1.386540
C32	H52	1.081219
C33	H53	1.081371
C33	C34	1.387374
C34	H54	1.080969

Solvation input


CPCM Dielectric	-0.04764753Eh
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	-2014.64832873	Eh
Nuclear Repulsion	3460.45103453	Eh
Electronic Energy	-5475.09936326	Eh
One Electron Energy	-9641.07546611	Eh
Two Electron Energy	4165.97610285	Eh
Potential Energy	-4022.29579801	Eh
Kinetic Energy	2007.64746927	Eh
Virial Ratio	2.00348710
Dispersion correction	-0.028829119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.59633	28.35277	2.75645
y	-6.06217	4.97654	-1.08563
z	13.82603	-12.95051	0.87552
μ [Debye]			7.85211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64832873	Eh
Final Single Point Energy	-2014.67715785
CPCM Dielectric	-0.04764753	Eh
Nuclear Repulsion	3460.45103453	Eh
Dispersion correction	-0.028829119	Eh

Report data

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