Flometoquin_CONF54_water

Title:	Flometoquin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348734
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_CONF54_water
F	5.806620	0.197436	-1.701474
F	7.157255	0.751383	-0.119456
F	6.403684	-1.264066	-0.254547
O	-2.052210	1.921651	1.438679
O	0.401178	-2.469561	0.403435
O	-1.058867	2.326491	-0.487417
O	5.096971	0.417534	0.399036
O	-0.321329	3.281798	1.410024
N	-4.693220	-0.611286	-0.494901
C	-2.485331	-0.204140	0.408538
C	-3.428967	-1.021873	-0.243163
C	-4.190939	1.524324	0.492586
C	-5.067240	0.588478	-0.146068
C	-2.923518	1.093492	0.754387
C	-1.186980	-0.691649	0.653522
C	-1.764884	-2.783034	-0.458832
C	-3.037767	-2.313518	-0.653107
C	-0.841056	-1.935467	0.201636
C	-6.479963	1.008649	-0.437459
C	-4.670986	2.899221	0.832740
C	-1.351067	-4.146749	-0.914909
C	-7.344488	-0.041806	-1.108391
C	1.526886	-1.692812	0.382290
C	2.540814	-2.055735	1.257099
C	1.699983	-0.633657	-0.501615
C	-1.071599	2.571468	0.799595
C	3.743114	-1.368401	1.243018
C	2.899502	0.062056	-0.506204
C	3.907852	-0.314044	0.363413
C	0.001533	2.914961	-1.251960
C	6.091274	0.022500	-0.409785
H	-0.464357	-0.096360	1.196644
H	-3.770715	-2.936477	-1.150710
H	-6.947159	1.326302	0.500345
H	-6.453462	1.912191	-1.055132
H	-5.008264	3.424293	-0.062343
H	-5.521525	2.859773	1.515299
H	-3.902967	3.509440	1.300600
H	-2.178655	-4.650253	-1.411180
H	-0.518006	-4.102086	-1.618085
H	-1.033142	-4.773833	-0.080488
H	-8.343048	0.360805	-1.278805
H	-6.942287	-0.345835	-2.074075
H	-7.450010	-0.936088	-0.495187
H	2.395035	-2.879988	1.942699
H	0.917718	-0.341394	-1.189986
H	4.531509	-1.643514	1.930807
H	3.034196	0.894772	-1.183958
H	-0.066249	4.001417	-1.239662
H	-0.134338	2.553441	-2.266073
H	0.974272	2.597659	-0.879212

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	1.334201
F2	C31	1.323585
F3	C31	1.333023
O4	C14	1.383214
O4	C26	1.338764
O5	C23	1.367847
O5	C18	1.367159
O6	C30	1.433622
O6	C26	1.310182
O7	C29	1.396596
O7	C31	1.341224
O8	C26	1.200041
N9	C11	1.352882
N9	C13	1.304227
C10	C15	1.408331
C10	C11	1.408492
C10	C14	1.412610
C11	C17	1.410475
C12	C14	1.364006
C12	C13	1.432337
C12	C20	1.495490
C13	C19	1.502411
C15	C18	1.367826
C15	H32	1.082374
C16	C17	1.370554
C16	C21	1.496319
C16	C18	1.417055
C17	H33	1.083005
C19	H34	1.094830
C19	H35	1.094811
C19	C22	1.516908
C20	H38	1.086790
C20	H37	1.091265
C20	H36	1.091160
C21	H39	1.088441
C21	H40	1.091074
C21	H41	1.091132
C22	H42	1.090073
C22	H44	1.089447
C22	H43	1.089378
C23	C24	1.387463
C23	C25	1.390345
C24	C27	1.384973
C24	H45	1.081985
C25	H46	1.082225
C25	C28	1.386681
C27	C29	1.382936
C27	H47	1.081808
C28	C29	1.383638
C28	H48	1.082085
C30	H51	1.088964
C30	H49	1.088638
C30	H50	1.085165

Solvation input


CPCM Dielectric	-0.03672136Eh
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	-1581.00904019	Eh
Nuclear Repulsion	3105.41618160	Eh
Electronic Energy	-4686.42522179	Eh
One Electron Energy	-8339.45969931	Eh
Two Electron Energy	3653.03447751	Eh
Potential Energy	-3155.76004734	Eh
Kinetic Energy	1574.75100714	Eh
Virial Ratio	2.00397398
Dispersion correction	-0.026199237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.16422	61.04425	-1.11998
y	1.22295	-1.13095	0.09200
z	-5.37167	4.09860	-1.27307
μ [Debye]			4.31620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00904019	Eh
Final Single Point Energy	-1581.03523943
CPCM Dielectric	-0.03672136	Eh
Nuclear Repulsion	3105.4161816	Eh
Dispersion correction	-0.026199237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License