Flometoquin_CONF357_gas

Title:	Flometoquin_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348814
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_CONF357_gas
F	6.230474	-2.388163	-1.186617
F	5.306794	-1.140880	-2.665080
F	7.270992	-0.653286	-1.928294
O	-2.904612	2.062981	1.877751
O	0.668895	-1.479150	1.558372
O	-2.117047	3.894487	2.644604
O	5.599593	-0.332946	-0.612489
O	-2.361200	3.697359	0.416729
N	-4.059564	-0.574737	-1.086826
C	-2.459709	0.121597	0.584664
C	-2.900751	-0.759825	-0.422720
C	-4.491082	1.396191	0.221322
C	-4.819771	0.440051	-0.790450
C	-3.303730	1.215391	0.870803
C	-1.235302	-0.128755	1.235866
C	-0.914813	-2.129325	-0.122172
C	-2.105249	-1.877286	-0.750962
C	-0.496364	-1.221296	0.882439
C	-6.099932	0.594461	-1.568841
C	-5.404798	2.543375	0.525744
C	-0.086197	-3.331858	-0.456472
C	-6.288124	-0.429107	-2.674531
C	1.852652	-1.171457	0.967268
C	1.963358	-0.362604	-0.157127
C	2.994301	-1.700971	1.559514
C	-2.447287	3.274390	1.529380
C	3.215359	-0.098490	-0.692698
C	4.240162	-1.433532	1.023571
C	4.343826	-0.638099	-0.105830
C	-1.608101	5.214768	2.497850
C	6.085054	-1.121706	-1.581466
H	-0.879614	0.522517	2.023113
H	-2.474062	-2.542953	-1.521014
H	-6.944948	0.541290	-0.873353
H	-6.139742	1.605897	-1.986284
H	-6.450253	2.245992	0.463416
H	-5.248150	2.938600	1.527593
H	-5.255320	3.361758	-0.181268
H	-0.609390	-3.972444	-1.163821
H	0.870030	-3.056943	-0.905115
H	0.134846	-3.923666	0.432265
H	-6.304162	-1.443477	-2.280902
H	-7.230065	-0.249231	-3.192540
H	-5.483049	-0.378381	-3.405456
H	1.086591	0.069423	-0.620631
H	2.898757	-2.322691	2.439582
H	3.303325	0.541044	-1.560354
H	5.129390	-1.837733	1.487973
H	-0.687360	5.227043	1.914686
H	-1.404217	5.565412	3.505193
H	-2.334887	5.873995	2.023163

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	1.334528
F2	C31	1.334270
F3	C31	1.321422
O4	C14	1.375372
O4	C26	1.340903
O5	C23	1.358440
O5	C18	1.371569
O6	C30	1.422570
O6	C26	1.318068
O7	C29	1.388082
O7	C31	1.340422
O8	C26	1.193443
N9	C11	1.348385
N9	C13	1.302132
C10	C14	1.410898
C10	C11	1.409342
C10	C15	1.409224
C11	C17	1.410420
C12	C14	1.365401
C12	C20	1.497859
C12	C13	1.430358
C13	C19	1.506170
C15	H32	1.081863
C15	C18	1.365498
C16	C18	1.417342
C16	C21	1.498148
C16	C17	1.369686
C17	H33	1.082643
C19	C22	1.518439
C19	H34	1.095711
C19	H35	1.094918
C20	H37	1.088321
C20	H38	1.091769
C20	H36	1.088714
C21	H41	1.090390
C21	H39	1.088312
C21	H40	1.091434
C22	H43	1.089927
C22	H42	1.088185
C22	H44	1.088563
C23	C24	1.389519
C23	C25	1.390864
C24	H45	1.081760
C24	C27	1.387119
C25	C28	1.382363
C25	H46	1.081750
C27	H47	1.081466
C27	C29	1.381676
C28	H48	1.081561
C28	C29	1.385282
C30	H50	1.085937
C30	H51	1.090012
C30	H49	1.089952

Total SCF energy

	Value	Units
Total Energy	-1581.00300181	Eh
Nuclear Repulsion	3030.53767488	Eh
Electronic Energy	-4611.54067669	Eh
One Electron Energy	-8189.85706771	Eh
Two Electron Energy	3578.31639101	Eh
Potential Energy	-3155.84277531	Eh
Kinetic Energy	1574.83977350	Eh
Virial Ratio	2.00391356
Dispersion correction	-0.024710961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.70829	57.71390	-0.99439
y	11.19544	-10.38676	0.80868
z	3.74625	-2.93598	0.81027
μ [Debye]			3.85424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00300181	Eh
Final Single Point Energy	-1581.02771277
Nuclear Repulsion	3030.53767488	Eh
Dispersion correction	-0.024710961	Eh

Report data

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