Flometoquin_CONF178_water

Title:	Flometoquin_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348787
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_CONF178_water
F	5.902304	-1.419088	1.975735
F	6.706979	-1.631436	0.002872
F	7.324522	0.020688	1.238996
O	-1.837420	2.298128	0.158326
O	0.512871	-2.020395	-1.209716
O	-0.930488	3.985920	-0.784143
O	5.338835	0.078761	0.423377
O	-2.691946	3.019565	-1.799713
N	-4.568763	-0.790060	0.485439
C	-2.339063	-0.018334	-0.053598
C	-3.297643	-1.040507	0.096996
C	-4.052331	1.553481	0.655169
C	-4.938763	0.432861	0.748918
C	-2.778016	1.289954	0.243858
C	-1.035402	-0.335152	-0.485756
C	-1.649252	-2.694285	-0.578382
C	-2.918380	-2.370666	-0.175251
C	-0.712503	-1.641948	-0.732407
C	-6.360999	0.670569	1.171784
C	-4.534794	2.931563	0.982412
C	-1.251668	-4.109003	-0.860260
C	-7.259109	-0.551727	1.145831
C	1.674417	-1.463932	-0.756135
C	2.716087	-1.384445	-1.670958
C	1.855980	-1.053330	0.558901
C	-1.893738	3.107068	-0.907349
C	3.950632	-0.899730	-1.272081
C	3.089173	-0.559246	0.954617
C	4.122496	-0.487966	0.037349
C	-0.817752	4.968165	-1.821190
C	6.292067	-0.734931	0.899724
H	-0.300911	0.447770	-0.624987
H	-3.659540	-3.150534	-0.050934
H	-6.355065	1.099925	2.179140
H	-6.786407	1.453732	0.536737
H	-5.205015	3.306423	0.206081
H	-5.095621	2.937836	1.916741
H	-3.724232	3.648346	1.093931
H	-0.951483	-4.245100	-1.900402
H	-0.411148	-4.423691	-0.239927
H	-2.082488	-4.784155	-0.663893
H	-6.907906	-1.332364	1.819123
H	-8.264805	-0.272955	1.460094
H	-7.333644	-0.981128	0.147265
H	2.564557	-1.706741	-2.692869
H	1.053624	-1.115099	1.282038
H	4.759234	-0.825652	-1.987188
H	3.231057	-0.223790	1.973459
H	0.019824	5.597916	-1.538685
H	-1.720337	5.574111	-1.886846
H	-0.612244	4.501971	-2.783763

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	1.333336
F2	C31	1.334248
F3	C31	1.323642
O4	C26	1.339111
O4	C14	1.381467
O5	C18	1.368425
O5	C23	1.365495
O6	C30	1.432823
O6	C26	1.309737
O7	C29	1.396309
O7	C31	1.340766
O8	C26	1.200461
N9	C13	1.304552
N9	C11	1.352538
C10	C11	1.409394
C10	C14	1.411658
C10	C15	1.409491
C11	C17	1.409710
C12	C20	1.496318
C12	C14	1.364735
C12	C13	1.431901
C13	C19	1.502690
C15	H32	1.082511
C15	C18	1.368509
C16	C21	1.496314
C16	C17	1.370376
C16	C18	1.417263
C17	H33	1.083036
C19	H35	1.094350
C19	H34	1.095056
C19	C22	1.516998
C20	H38	1.087762
C20	H37	1.089742
C20	H36	1.091973
C21	H39	1.091114
C21	H40	1.091016
C21	H41	1.088417
C22	H44	1.089530
C22	H42	1.089064
C22	H43	1.089908
C23	C24	1.388631
C23	C25	1.389561
C24	H45	1.082191
C24	C27	1.384974
C25	H46	1.081905
C25	C28	1.386173
C27	H47	1.081990
C27	C29	1.383363
C28	C29	1.383553
C28	H48	1.081989
C30	H51	1.089090
C30	H49	1.085324
C30	H50	1.089101

Solvation input


CPCM Dielectric	-0.03361152Eh
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	-1581.01162180	Eh
Nuclear Repulsion	3029.65677930	Eh
Electronic Energy	-4610.66840111	Eh
One Electron Energy	-8189.00211756	Eh
Two Electron Energy	3578.33371645	Eh
Potential Energy	-3155.75798692	Eh
Kinetic Energy	1574.74636512	Eh
Virial Ratio	2.00397858
Dispersion correction	-0.024005379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.57195	63.15806	-0.41389
y	8.00579	-6.67807	1.32771
z	-4.41190	4.48943	0.07753
μ [Debye]			3.54044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0116218	Eh
Final Single Point Energy	-1581.03562718
CPCM Dielectric	-0.03361152	Eh
Nuclear Repulsion	3029.6567793	Eh
Dispersion correction	-0.024005379	Eh

Report data

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