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

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

Parameters Allantoin (1) [19] Batesiin (2)
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, cv (cal mol−1 K−1) 37.756 58.872 59.237
Molar heat capacity at constant pressure, cp (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)
 ELUMO − 1.196 − 0.647 − 1.440
 EHOMO − 7.456 − 7.149 − 7.649
 ELUMOEHOMO 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
  1. The values are calculated in gas phase (at 298.15 K)
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