Flometoquin_CONF392_gas

Title:	Flometoquin_CONF392_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348805
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_CONF392_gas
F	7.322480	-1.870958	1.879186
F	6.760318	-0.634464	0.204032
F	5.808557	-0.353315	2.102414
O	-2.409361	2.701201	-0.258993
O	0.823334	-0.858741	-1.754391
O	-2.155794	4.483772	-1.411602
O	5.409042	-2.226236	0.968648
O	-3.861399	3.117117	-1.939712
N	-4.127779	-0.953790	0.625050
C	-2.290642	0.331600	-0.277421
C	-2.911531	-0.892092	0.049328
C	-4.228766	1.450136	0.660012
C	-4.758681	0.150134	0.919166
C	-3.012374	1.500940	0.037693
C	-1.011946	0.321502	-0.871862
C	-1.008146	-2.118252	-0.839055
C	-2.245293	-2.098802	-0.252960
C	-0.401290	-0.870443	-1.136595
C	-6.090382	-0.019558	1.597325
C	-4.984276	2.688714	1.036085
C	-0.320652	-3.406505	-1.176391
C	-5.939783	-0.098436	3.116040
C	1.927110	-1.173514	-1.027646
C	3.070487	-1.500493	-1.748214
C	1.954293	-1.177845	0.361020
C	-2.910880	3.411531	-1.281456
C	4.238625	-1.825172	-1.084379
C	3.126622	-1.509825	1.023264
C	4.259250	-1.830969	0.300561
C	-2.531061	5.389085	-2.442859
C	6.304421	-1.278534	1.279510
H	-0.504501	1.244984	-1.117181
H	-2.754810	-3.022521	-0.009338
H	-6.776158	0.784969	1.326461
H	-6.530168	-0.947445	1.232038
H	-4.325762	3.546975	1.158129
H	-5.723976	2.944340	0.275366
H	-5.511817	2.561229	1.979440
H	0.558291	-3.575346	-0.551711
H	-0.994644	-4.248421	-1.029684
H	0.015333	-3.422445	-2.213654
H	-5.289739	-0.928461	3.390289
H	-5.505716	0.812105	3.531825
H	-6.905967	-0.253748	3.595981
H	3.036506	-1.500861	-2.829276
H	1.073281	-0.923786	0.934721
H	5.123528	-2.094265	-1.644770
H	3.147469	-1.528685	2.104211
H	-2.497219	4.915985	-3.424112
H	-1.806273	6.196918	-2.403922
H	-3.531513	5.789550	-2.279093

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	1.321749
F2	C31	1.333912
F3	C31	1.333822
O4	C14	1.375599
O4	C26	1.342207
O5	C23	1.358515
O5	C18	1.371682
O6	C30	1.422641
O6	C26	1.317875
O7	C29	1.387299
O7	C31	1.340328
O8	C26	1.193091
N9	C11	1.347042
N9	C13	1.305063
C10	C11	1.410564
C10	C14	1.409805
C10	C15	1.410151
C11	C17	1.411170
C12	C14	1.367286
C12	C20	1.498767
C12	C13	1.427577
C13	C19	1.504035
C15	H32	1.081897
C15	C18	1.365180
C16	C21	1.498679
C16	C18	1.419095
C16	C17	1.369094
C17	H33	1.082689
C19	H35	1.089872
C19	C22	1.528201
C19	H34	1.091293
C20	H36	1.088645
C20	H37	1.091418
C20	H38	1.088334
C21	H39	1.091455
C21	H41	1.090438
C21	H40	1.088398
C22	H43	1.091044
C22	H42	1.089363
C22	H44	1.089943
C23	C24	1.390484
C23	C25	1.388939
C24	H45	1.081596
C24	C27	1.382259
C25	H46	1.081601
C25	C28	1.386771
C27	H47	1.081435
C27	C29	1.385106
C28	C29	1.381405
C28	H48	1.081312
C30	H49	1.089874
C30	H51	1.089998
C30	H50	1.086015

Total SCF energy

	Value	Units
Total Energy	-1581.00189275	Eh
Nuclear Repulsion	3013.66331364	Eh
Electronic Energy	-4594.66520639	Eh
One Electron Energy	-8156.03751282	Eh
Two Electron Energy	3561.37230643	Eh
Potential Energy	-3155.84529387	Eh
Kinetic Energy	1574.84340112	Eh
Virial Ratio	2.00391054
Dispersion correction	-0.024898781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.41910	60.54095	-0.87815
y	8.72830	-7.87686	0.85144
z	-1.99708	1.76346	-0.23363
μ [Debye]			3.16521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00189275	Eh
Final Single Point Energy	-1581.02679153
Nuclear Repulsion	3013.66331364	Eh
Dispersion correction	-0.024898781	Eh

Report data

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