Flometoquin_CONF178_gas

Title:	Flometoquin_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348842
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_gas
F	5.914284	-1.445198	1.905125
F	6.729920	-1.575171	-0.070315
F	7.310575	0.047608	1.221875
O	-1.819766	2.288101	0.145126
O	0.508873	-2.059037	-1.157462
O	-0.907888	3.979391	-0.789460
O	5.328209	0.089889	0.403084
O	-2.749388	3.108784	-1.742703
N	-4.567708	-0.780478	0.487927
C	-2.331246	-0.023097	-0.034829
C	-3.298753	-1.037770	0.111898
C	-4.039643	1.558419	0.649581
C	-4.930713	0.443828	0.742284
C	-2.762924	1.290914	0.244571
C	-1.026113	-0.356248	-0.449769
C	-1.662928	-2.708316	-0.549454
C	-2.929214	-2.372300	-0.154258
C	-0.713721	-1.665349	-0.696066
C	-6.364137	0.672737	1.145915
C	-4.509831	2.945384	0.963574
C	-1.271668	-4.126368	-0.830847
C	-7.235575	-0.569911	1.099055
C	1.663866	-1.485511	-0.728626
C	2.690241	-1.380782	-1.657758
C	1.865543	-1.076431	0.584594
C	-1.912067	3.131661	-0.892947
C	3.924140	-0.882474	-1.275704
C	3.097928	-0.569971	0.962399
C	4.119433	-0.479200	0.033109
C	-0.826520	4.974290	-1.802736
C	6.297651	-0.717342	0.856137
H	-0.279937	0.417757	-0.572797
H	-3.687994	-3.134551	-0.030480
H	-6.384175	1.096370	2.156217
H	-6.791398	1.450331	0.504471
H	-5.037358	3.381474	0.112958
H	-5.195788	2.949686	1.809167
H	-3.688362	3.611416	1.220559
H	-0.968117	-4.261099	-1.869713
H	-0.432863	-4.444960	-0.210914
H	-2.105386	-4.798677	-0.636881
H	-6.866356	-1.342639	1.770463
H	-8.255238	-0.321108	1.393059
H	-7.265296	-0.997846	0.098521
H	2.520234	-1.698545	-2.677690
H	1.071587	-1.152876	1.315415
H	4.721392	-0.790631	-2.000607
H	3.257057	-0.239960	1.979961
H	0.049065	5.569882	-1.562054
H	-1.710258	5.612439	-1.809335
H	-0.705367	4.531080	-2.791044

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	1.333087
F2	C31	1.334556
F3	C31	1.320957
O4	C26	1.340787
O4	C14	1.376161
O5	C18	1.364776
O5	C23	1.358985
O6	C30	1.422383
O6	C26	1.318230
O7	C29	1.386320
O7	C31	1.340409
O8	C26	1.193195
N9	C11	1.348274
N9	C13	1.302073
C10	C11	1.409667
C10	C14	1.411040
C10	C15	1.409446
C11	C17	1.410095
C12	C20	1.497778
C12	C14	1.365871
C12	C13	1.430004
C13	C19	1.506659
C15	H32	1.082127
C15	C18	1.368209
C16	C21	1.497711
C16	C17	1.368418
C16	C18	1.417840
C17	H33	1.082633
C19	H35	1.094831
C19	H34	1.095708
C19	C22	1.518478
C20	H38	1.088325
C20	H37	1.088845
C20	H36	1.091791
C21	H39	1.090660
C21	H40	1.090601
C21	H41	1.088443
C22	H42	1.088219
C22	H43	1.089979
C22	H44	1.088614
C23	C24	1.388416
C23	C25	1.390168
C24	H45	1.081729
C24	C27	1.384479
C25	H46	1.081808
C25	C28	1.384923
C27	H47	1.081448
C27	C29	1.383387
C28	C29	1.383941
C28	H48	1.081509
C30	H51	1.089893
C30	H49	1.085959
C30	H50	1.090078

Total SCF energy

	Value	Units
Total Energy	-1581.00241779	Eh
Nuclear Repulsion	3031.77960209	Eh
Electronic Energy	-4612.78201988	Eh
One Electron Energy	-8192.37940907	Eh
Two Electron Energy	3579.59738919	Eh
Potential Energy	-3155.84035284	Eh
Kinetic Energy	1574.83793505	Eh
Virial Ratio	2.00391436
Dispersion correction	-0.024029168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.55526	63.09261	-0.46265
y	7.83834	-7.00772	0.83062
z	-4.29426	4.16744	-0.12682
μ [Debye]			2.43810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00241779	Eh
Final Single Point Energy	-1581.02644696
Nuclear Repulsion	3031.77960209	Eh
Dispersion correction	-0.024029168	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License