Experimental and computational studies of an antiplasmodial derivative of allantoin; antimycobacterial essential oil from Cordia batesii WERNHAM (Boraginaceae)

Table 3 Some electronic and thermodynamic results of batesiin (2) compared to data of allantoin (1) at B3LYP

Parameters	Allantoin (1) [19]	Batesiin (2)
Parameters	B3LYP/6-311G++(d,p)	B3LYP/6-31G(d)	B3LYP/6-311G++(d,p)
SCF energy (a.u.)	− 600.96805371	− 976.275521823	− 976. 58,639,012
Zero point vibrational energy (kcal mol⁻¹)	77.961	117.242	116.472
Rotational constants (GHz)	1.876	0.713	0.721
	0.876	0.262	0.257
	0.754	0.261	0.254
Rotational temperatures (Kelvin)	0.090	0.034	0.035
	0.042	0.013	0.012
	0.036	0.013	0.012
Total energy (thermal) (kcal mol⁻¹)	84.462	127.176	126.495
Molar heat capacity at constant volume, c_v (cal mol⁻¹ K⁻¹)	37.756	58.872	59.237
Molar heat capacity at constant pressure, c_p (cal mol⁻¹ K⁻¹)	39.744	60.86	61.225
Total entropy, S (cal mol⁻¹ K⁻¹)	100.186	129.784	130.265
Total enthalpy, H (kcal mol⁻¹)	85.055	127.769	127.088
Frontier MO energies (eV)
E_LUMO	− 1.196	− 0.647	− 1.440
E_HOMO	− 7.456	− 7.149	− 7.649
E_LUMO–E_HOMO	6.260	6.502	6.209
Global reactivity descriptors
Ionization potential, IP (eV)	7.456	7.149	7.649
Electron affinity, EA (eV)	1.196	0.647	1.440
Electronegativity, χ	4.326	3.898	4.544
Chemical potential, μ	− 4.326	− 3.898	− 4.544
Hardness, η	3.130	3.251	3.104
Softness, S	0.160	0.154	0.161

ISSN: 2661-801X