Table 9. Molecular Fingerprint Properties of 5a–ja.
| entry | point group | H.F. (kcal/mol) | T.E. (eV) | E.E. (eV) | C.C.R. (eV) | G.N. | dipole (Debye) | no. of F.L. | I.P. (eV) | H.E. (eV) | L.E. (eV) | C.A. (Å2) | C.V. (Å3) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 5a | C1 | –106.66 | –4165.36 | –31020.65 | 26855.30 | 0.98 | 1.89 | 64 | 8.36 | –8.36 | 0.07 | 375.31 | 430.50 |
| 5b | C1 | –105.79 | –4165.32 | –31142.12 | 26976.79 | 0.94 | 1.84 | 64 | 8.14 | –8.14 | 0.30 | 372.69 | 431.76 |
| 5c | C1 | –209.24 | –4489.49 | –33075.83 | 28586.33 | 0.92 | 2.49 | 66 | 8.79 | –8.79 | –0.05 | 370.76 | 440.94 |
| 5d | C1 | –209.11 | –4823.17 | –35478.33 | 30655.16 | 0.99 | 2.09 | 69 | 8.91 | –8.91 | –0.24 | 386.63 | 463.71 |
| 5e | C1 | –241.18 | –5123.82 | –40651.74 | 35527.92 | 0.90 | 1.53 | 75 | 9.07 | –9.0 | –0.30 | 402.91 | 497.09 |
| 5f | C1 | –167.25 | –4487.54 | –30712.54 | 26224.99 | 0.97 | 1.97 | 63 | 9.17 | –9.17 | –0.60 | 365.74 | 429.05 |
| 5g | C1 | –96.74 | –3852.44 | –26907.70 | 23055.26 | 0.99 | 1.81 | 58 | 8.38 | –8.38 | 0.06 | 335.01 | 384.06 |
| 5h | C1 | –187.95 | –4147.75 | –27663.14 | 23515.38 | 0.91 | 1.84 | 59 | 8.86 | –8.86 | –0.20 | 330.80 | 375.71 |
| 5i | C1 | –202.23 | –4176.70 | –28679.19 | 24502.48 | 0.98 | 2.43 | 60 | 8.73 | –8.73 | 0.05 | 335.26 | 391.00 |
| 5j | C1 | –199.95 | –4510.28 | –30781.31 | 26271.03 | 0.95 | 0.82 | 63 | 9.09 | –9.09 | –0.38 | 357.86 | 417.55 |
a
H.F.: heat of formation; T.E.: total energy; E.E.: electronic energy; C.C.R: core–core repulsion; G.N.: gradient norm; F.L.: filled levels; I.P.: ionization potential; H.E.: HOMO energy; L.E.: LUMO energy; C.A.: COSMO area; and C.V.: COSMO volume.