Table 5.

Dipole moment μ, average of the polarizability $<\text{α}>$, polarization density(P), the electric field (E), electric susceptibility $\left(\chi \right),$ dielectric constant ($\epsilon ),$ and refractive index $\left(n\right)$ of the molecules BEDT-TTF, 3B-, 2B- substituted C₁₀H₈S₈ by employing the cc-pVDZ basis set.

Molecules parameters	$C_{10}{H}_8{S}_8$			$C_7{B}_3{H}_5{S}_8$			$C_8{B}_2{H}_6{S}_8$
	B3LYP	wB97XD	RHF	B3LYP	wB97XD	RHF	B3LYP	wB97XD	RHF
μ(Cm) x10−30	4.70	5.17	3.25	7.51	6.46	4.34	12.75	11.1	8.27
α(C2.m2.J−2)x10−41	437.75	418.76	392.79	463.26	439.36	408.04	458.80	435.3	404.53
V(m3) x10−30	176.56	164.57	154.85	172.80	148.03	196.12	170.95	153.99	157.46
E(V.m−1) x109	1.07	1.23	0.83	1.62	1.47	1.06	2.77	2.54	2.04
P(C.m−2) x10−3	26.62	31.41	20.99	43.46	43.64	22.13	74.55	72.08	52.51
χe	2.81	2.88	2.86	3.03	3.35	2.36	3.04	3.2	2.9
εr	3.81	3.88	3.86	4.03	4.35	3.36	4.04	4.2	3.9
εx10−12	33.73	34.35	34.18	35.68	38.51	29.75	35.77	37.18	34.53
n	1.95	1.97	1.96	2.01	2.09	1.83	2.01	2.05	1.70