Flometoquin_CONF15_water

Title:	Flometoquin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348792
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_CONF15_water
F	6.812369	1.235182	0.100628
F	5.766662	0.015959	1.537727
F	6.458012	-0.850103	-0.294516
O	-1.859152	1.916871	-1.072937
O	0.361111	-2.627576	-0.362898
O	-0.084526	3.092956	-0.888664
O	4.801484	0.638407	-0.370156
O	-0.985263	2.224788	0.983537
N	-4.736297	-0.687003	0.368367
C	-2.460143	-0.279515	-0.339696
C	-3.473275	-1.123492	0.153177
C	-4.088094	1.521674	-0.340070
C	-5.039659	0.560251	0.133647
C	-2.823968	1.065567	-0.567193
C	-1.164258	-0.786332	-0.551494
C	-1.881144	-2.960858	0.280749
C	-3.150312	-2.466746	0.440324
C	-0.884777	-2.082500	-0.214478
C	-6.449405	1.015353	0.383256
C	-4.488270	2.947003	-0.551164
C	-1.542676	-4.380734	0.609825
C	-7.402957	-0.051037	0.886888
C	1.462455	-1.809712	-0.330576
C	1.657125	-0.897274	0.699868
C	2.397303	-1.945720	-1.343784
C	-0.962686	2.403922	-0.203624
C	2.786970	-0.097618	0.698759
C	3.537616	-1.155276	-1.337389
C	3.711045	-0.231283	-0.324174
C	1.016600	3.645733	-0.156560
C	5.934281	0.254551	0.237141
H	-0.393174	-0.157774	-0.976845
H	-3.934087	-3.113501	0.815177
H	-6.422222	1.847664	1.094211
H	-6.840532	1.452439	-0.541115
H	-3.672490	3.559736	-0.925934
H	-5.310988	3.020675	-1.263895
H	-4.836104	3.394896	0.381174
H	-1.177547	-4.922711	-0.264015
H	-0.765866	-4.442419	1.373428
H	-2.419932	-4.905643	0.983247
H	-8.390113	0.385039	1.040033
H	-7.511488	-0.870392	0.177102
H	-7.078357	-0.474063	1.836816
H	0.930959	-0.792996	1.495364
H	2.237768	-2.661422	-2.139356
H	2.931114	0.633771	1.482811
H	4.261617	-1.244683	-2.136275
H	1.622029	2.855642	0.287030
H	0.675309	4.332046	0.616590
H	1.610147	4.188308	-0.885354

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	1.323371
F2	C31	1.332871
F3	C31	1.333122
O4	C14	1.382521
O4	C26	1.340364
O5	C23	1.372190
O5	C18	1.367981
O6	C30	1.433184
O6	C26	1.309661
O7	C31	1.341411
O7	C29	1.395540
O8	C26	1.200812
N9	C11	1.353534
N9	C13	1.304900
C10	C11	1.407714
C10	C15	1.407494
C10	C14	1.411867
C11	C17	1.411060
C12	C13	1.433254
C12	C20	1.495414
C12	C14	1.362950
C13	C19	1.502267
C15	H32	1.081933
C15	C18	1.368116
C16	C17	1.371276
C16	C21	1.496295
C16	C18	1.417572
C17	H33	1.083102
C19	C22	1.516606
C19	H34	1.094960
C19	H35	1.094754
C20	H36	1.086918
C20	H37	1.090999
C20	H38	1.091261
C21	H41	1.088371
C21	H39	1.091171
C21	H40	1.091022
C22	H42	1.089997
C22	H44	1.089348
C22	H43	1.089458
C23	C25	1.385290
C23	C24	1.390056
C24	H45	1.082130
C24	C27	1.384197
C25	C28	1.387500
C25	H46	1.081950
C27	H47	1.081871
C27	C29	1.384981
C28	C29	1.382189
C28	H48	1.081846
C30	H51	1.085277
C30	H50	1.088699
C30	H49	1.089752

Solvation input


CPCM Dielectric	-0.03341309Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1581.01159839	Eh
Nuclear Repulsion	3111.92414267	Eh
Electronic Energy	-4692.93574106	Eh
One Electron Energy	-8353.34972690	Eh
Two Electron Energy	3660.41398584	Eh
Potential Energy	-3155.76639171	Eh
Kinetic Energy	1574.75479332	Eh
Virial Ratio	2.00397319
Dispersion correction	-0.025853096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.59647	59.42570	-0.17077
y	1.59541	-0.63532	0.96009
z	1.58647	-2.19719	-0.61072
μ [Debye]			2.92463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01159839	Eh
Final Single Point Energy	-1581.03745149
CPCM Dielectric	-0.03341309	Eh
Nuclear Repulsion	3111.92414267	Eh
Dispersion correction	-0.025853096	Eh

Report data

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