PFOA

Perfluorooctanoic Acid (PFOA)

PubCHem link: https://pubchem.ncbi.nlm.nih.gov/compound/9554

1. Chemical Structure (Ball and Stick)

2. Electrostatic Potential (ESP)

3. LUMO

lumo

4. HOMO

homo

5. Fukui index

Atom	No.	Charge (-1) (e/Å3)	Charge (0) (e/Å3)	Charge (-2) (e/Å3)		f+	f-	f0
Atom	No.	Charge (-1) (e/Å3)	Charge (0) (e/Å3)	Charge (-2) (e/Å3)		f+	f-	f0
C	1	1.07666	1.08701	1.06407		0.01259	0.01035	0.01147
C	2	0.64699	0.66353	0.63186		0.01513	0.01654	0.015835
C	3	0.67636	0.69537	0.65121		0.02515	0.01901	0.02208
C	4	0.67997	0.70102	0.64404		0.03593	0.02105	0.02849
C	5	0.67852	0.70209	0.6349		0.04362	0.02357	0.033595
C	6	0.68192	0.69449	0.62359		0.05833	0.01257	0.03545
C	7	0.63063	0.68158	0.57566		0.05497	0.05095	0.05296
C	8	0.75827	0.78471	0.56985		0.18842	0.02644	0.10743
O	9	-0.52616	-0.30838	-0.65144		0.12528	0.21778	0.17153
O	10	-0.67279	-0.59405	-0.74719		0.0744	0.07874	0.07657
H	11	0.50938	0.54418	0.47439		0.03499	0.0348	0.034895
F	12	-0.34199	-0.31624	-0.35996		0.01797	0.02575	0.02186
F	13	-0.34765	-0.32588	-0.35196		0.00431	0.02177	0.01304
F	14	-0.33903	-0.31719	-0.35516		0.01613	0.02184	0.018985
F	15	-0.34285	-0.31082	-0.35129		0.00844	0.03203	0.020235
F	16	-0.3403	-0.3068	-0.36414		0.02384	0.0335	0.02867
F	17	-0.33954	-0.30556	-0.3603		0.02076	0.03398	0.02737
F	18	-0.3417	-0.30734	-0.35819		0.01649	0.03436	0.025425
F	19	-0.34065	-0.30587	-0.36774		0.02709	0.03478	0.030935
F	20	-0.33035	-0.28312	-0.3686		0.03825	0.04723	0.04274
F	21	-0.33306	-0.28947	-0.36586		0.0328	0.04359	0.038195
F	22	-0.34679	-0.31732	-0.38039		0.0336	0.02947	0.031535
F	23	-0.34349	-0.33184	-0.35529		0.0118	0.01165	0.011725
F	24	-0.34198	-0.31131	-0.35886		0.01688	0.03067	0.023775
F	25	-0.34333	-0.30782	-0.36683		0.0235	0.03551	0.029505
F	26	-0.36705	-0.31499	-0.40638		0.03933	0.05206	0.045695