Flometoquin_CONF268_gas

Title:	Flometoquin_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348828
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF268_gas
F	5.295710	-1.027971	-2.696568
F	7.226033	-0.556237	-1.865232
F	6.159781	-2.311056	-1.213230
O	-2.913575	2.105181	1.811583
O	0.598295	-1.535895	1.552483
O	-1.703021	3.729955	2.491489
O	5.502387	-0.270960	-0.613352
O	-1.684853	3.238225	0.294665
N	-4.183628	-0.648330	-1.000832
C	-2.526521	0.084779	0.598399
C	-3.005718	-0.823655	-0.366160
C	-4.531631	1.393729	0.221412
C	-4.915513	0.392388	-0.726641
C	-3.337592	1.211095	0.855302
C	-1.295839	-0.168656	1.234820
C	-1.026887	-2.205831	-0.077132
C	-2.231961	-1.960106	-0.680609
C	-0.577513	-1.278898	0.895091
C	-6.223922	0.534419	-1.457788
C	-5.408265	2.582115	0.471723
C	-0.212357	-3.420111	-0.402357
C	-6.502486	-0.564779	-2.467579
C	1.772923	-1.204123	0.955268
C	2.927398	-1.702089	1.550649
C	1.864122	-0.401214	-0.175121
C	-2.052730	3.054640	1.414928
C	4.166319	-1.405494	1.014811
C	3.110387	-0.108027	-0.710856
C	4.251804	-0.613456	-0.118664
C	-0.762751	4.778879	2.293404
C	6.027629	-1.035362	-1.580672
H	-0.915249	0.489644	2.004667
H	-2.627237	-2.643341	-1.421567
H	-7.034854	0.572398	-0.722026
H	-6.248107	1.510752	-1.953365
H	-5.424664	3.246084	-0.394868
H	-6.438721	2.280120	0.660713
H	-5.081959	3.165477	1.328792
H	-0.747285	-4.066378	-1.095537
H	0.741468	-3.158253	-0.863949
H	0.013280	-4.000928	0.492508
H	-5.735916	-0.600384	-3.239428
H	-6.530217	-1.544005	-1.993452
H	-7.464264	-0.392622	-2.950413
H	2.847184	-2.320025	2.434928
H	0.977782	0.008900	-0.640560
H	5.065218	-1.782118	1.483761
H	3.181934	0.529956	-1.581189
H	0.187995	4.395968	1.922475
H	-0.615210	5.230826	3.269834
H	-1.136856	5.529148	1.597228

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.334535
F2	C31	1.321631
F3	C31	1.334119
O4	C14	1.376101
O4	C26	1.341589
O5	C23	1.358856
O5	C18	1.371399
O6	C26	1.318078
O6	C30	1.422528
O7	C31	1.340111
O7	C29	1.387796
O8	C26	1.193326
N9	C13	1.301511
N9	C11	1.349452
C10	C15	1.408488
C10	C11	1.408991
C10	C14	1.411532
C11	C17	1.410354
C12	C14	1.364148
C12	C20	1.497800
C12	C13	1.431382
C13	C19	1.505551
C15	H32	1.082068
C15	C18	1.365300
C16	C21	1.497901
C16	C18	1.416460
C16	C17	1.369952
C17	H33	1.082623
C19	H34	1.095627
C19	C22	1.518391
C19	H35	1.095175
C20	H37	1.090302
C20	H36	1.091835
C20	H38	1.086901
C21	H41	1.090433
C21	H39	1.088259
C21	H40	1.091521
C22	H44	1.089855
C22	H43	1.088324
C22	H42	1.088415
C23	C24	1.391137
C23	C25	1.389518
C24	C27	1.382033
C24	H45	1.081771
C25	H46	1.081862
C25	C28	1.387857
C27	H47	1.081563
C27	C29	1.385423
C28	H48	1.081490
C28	C29	1.381659
C30	H50	1.086020
C30	H49	1.090012
C30	H51	1.089734

Total SCF energy

	Value	Units
Total Energy	-1581.00292871	Eh
Nuclear Repulsion	3047.45127304	Eh
Electronic Energy	-4628.45420175	Eh
One Electron Energy	-8223.69001544	Eh
Two Electron Energy	3595.23581369	Eh
Potential Energy	-3155.83971326	Eh
Kinetic Energy	1574.83678455	Eh
Virial Ratio	2.00391542
Dispersion correction	-0.024815504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.79792	56.85959	-0.93834
y	9.56881	-8.78879	0.78002
z	4.01178	-3.24573	0.76605
μ [Debye]			3.66208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00292871	Eh
Final Single Point Energy	-1581.02774422
Nuclear Repulsion	3047.45127304	Eh
Dispersion correction	-0.024815504	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License