Table 1.
The numerical values of 10 structural parameters derived from Gaussian quantum-chemical calculations for all 25 compounds studied
| Compound | TE | ESE | E_HOMO | E_LUMO | EG | MAX_POS | MAX_NEG | ΔQ | TDM | IPOL |
|---|---|---|---|---|---|---|---|---|---|---|
| Aceperon | −1283.84 | 21234.30 | −8.9739 | 2.5415 | 11.5154 | 0.7254 | −0.7283 | 1.4537 | 6.3837 | 242.90 |
| Acetophenazine | −1598.45 | 14981.03 | −7.6523 | 2.3717 | 10.0240 | 0.5402 | −0.7950 | 1.3352 | 1.7719 | 259.79 |
| Amitriptiline | −825.22 | 6515.35 | −8.1413 | 3.5380 | 11.6793 | 0.1801 | −0.5770 | 0.7571 | 1.1089 | 199.06 |
| Benperidol | −1259.67 | 20740.83 | −7.9418 | 2.6286 | 10.5704 | 1.0460 | −0.8566 | 1.9026 | 3.1622 | 228.43 |
| Chlorpromazine | −1620.72 | 8397.08 | −7.7290 | 3.2460 | 10.9750 | 0.3143 | −0.7846 | 1.0989 | 2.7007 | 201.34 |
| Chlorprothixene | −1603.56 | 8999.30 | −7.9483 | 2.6438 | 10.5921 | 0.2668 | −0.5915 | 0.8583 | 2.2333 | 211.05 |
| Clomipramine | −1301.28 | 8666.11 | −8.0945 | 3.5056 | 11.6001 | 0.2790 | −0.7897 | 1.0687 | 2.7070 | 204.08 |
| Desipramine | −803.36 | 6526.89 | −7.8879 | 3.7848 | 11.6727 | 0.2804 | −0.7888 | 1.0692 | 0.9264 | 183.15 |
| Dixyrazine | −1638.63 | 18634.72 | −7.5078 | 3.5674 | 11.0752 | 0.3471 | −0.8013 | 1.1484 | 1.4385 | 269.39 |
| Droperidol | −1258.48 | 19155.09 | −7.9960 | 2.5135 | 10.5095 | 1.0333 | −0.8941 | 1.9274 | 5.3046 | 225.82 |
| Fluphenazine | −1782.30 | 16638.00 | −7.7804 | 2.9826 | 10.7630 | 1.1718 | −0.7955 | 1.9673 | 4.7537 | 246.12 |
| Haloperidol | −1571.75 | 17976.49 | −8.7881 | 2.4400 | 11.2281 | 0.5509 | −0.6697 | 1.2207 | 3.9820 | 220.16 |
| Imipramine | −842.38 | 7331.05 | −7.8795 | 3.7897 | 11.6692 | 0.2800 | −0.7892 | 1.0693 | 0.7071 | 193.13 |
| Levomepromazine | −1314.75 | 8340.75 | −7.3870 | 3.6136 | 11.0006 | 0.4185 | −0.8025 | 1.2209 | 1.5158 | 215.72 |
| Nortriptiline | −786.19 | 6148.49 | −8.0906 | 3.5102 | 11.6008 | 0.2710 | −0.6326 | 0.9036 | 1.6374 | 189.70 |
| Perphenazine | −1905.57 | 14014.45 | −7.6751 | 3.2868 | 10.9619 | 0.3607 | −0.7944 | 1.1551 | 3.8012 | 246.35 |
| Prochlorperazine | −1791.68 | 11122.23 | −7.6588 | 3.2955 | 10.9543 | 0.3613 | −0.7944 | 1.1557 | 2.0514 | 233.31 |
| Promazine | −1161.82 | 7343.41 | −7.1788 | 3.5344 | 10.7132 | 0.3786 | −0.8293 | 1.2078 | 2.5886 | 193.37 |
| Promethazine | −1161.82 | 5419.31 | −7.2528 | 3.6487 | 10.9015 | 0.3699 | −0.8095 | 1.1793 | 2.1065 | 187.65 |
| Spiroperidol | −1298.66 | 20148.70 | −8.6112 | 2.6278 | 11.2390 | 0.7960 | −0.7296 | 1.5256 | 4.3300 | 234.58 |
| Thioproperazine | −2013.05 | 14948.37 | −7.8264 | 2.6357 | 10.4621 | 1.7000 | −0.7947 | 2.4947 | 5.9427 | 270.47 |
| Thioridazine | −1714.32 | 10820.72 | −7.6270 | 3.0993 | 10.7263 | 0.3470 | −0.7869 | 1.1339 | 2.6694 | 247.11 |
| Trifluoperazine | −1668.40 | 12802.53 | −7.7701 | 2.9804 | 10.7505 | 1.1715 | −0.7956 | 1.9672 | 2.5362 | 232.44 |
| Trifluopromazine | −1497.44 | 10070.78 | −7.8596 | 2.9567 | 10.8163 | 1.1740 | −0.7842 | 1.9583 | 3.3624 | 200.41 |
| Triperidol | −1448.48 | 21739.60 | −8.8887 | 2.4065 | 11.2952 | 1.1740 | −0.6691 | 1.8432 | 4.7615 | 219.02 |