Table 8.
Nonlinear optical parameters for the ground state of the optimized structure of the keto-oxime, keto-hydroxylamine and hydroxyl-oxime tautomers of molnupiravir, and urea [29], obtained by using the DFT/B3LYP/6-311++G(d,p) method 1.
| Parameter | Keto-oxime | Keto-hydroxylamine | Hydroxyl-oxime | Urea [29] |
|---|---|---|---|---|
| μx (Debye) | −2.7182 | −0.6997 | 1.0585 | |
| μy (Debye) | −4.9139 | −7.5858 | 1.0487 | |
| μz (Debye) | −0.0544 | −1.3843 | 0.7004 | |
| μD (Debye) | 5.6159 | 7.7428 | 1.6465 | |
| αxx (a.u.) | 256.320 | 254.188 | 272.451 | |
| αyy (a.u.) | 213.808 | 216.526 | 212.955 | |
| αzz (a.u.) | 153.182 | 152.609 | 144.264 | |
| αxy (a.u.) | 26.209 | 22.665 | 22.940 | |
| αxz (a.u.) | −14.113 | −12.219 | −12.450 | |
| αyz (a.u.) | 6.759 | 9.801 | 1.162 | |
| α (a.u.) | 207.770 | 207.774 | 208.89 | |
| α (esu) | 30.792 × 10−24 | 30.792 × 10−24 | 31.106 × 10−24 | 3.8312 × 10−24 |
| αtautomer/αurea | 8.0 | 8.0 | 8.1 | |
| Δα (a.u.) | 104.189 | 100.937 | 119.970 | |
| Δα (esu) | 15.441 × 10−24 | 14.959 × 10−24 | 17.780 × 10−24 | |
| βxxx (a.u.) | −263.723 | −47.212 | 16.843 | |
| βyyy (a.u.) | −5.671 | −49.597 | 46.796 | |
| βzzz (a.u.) | 2.192 | 0.908 | 0.007 | |
| βxyy (a.u.) | −0.326 | −25.778 | 53.700 | |
| βxxy (a.u.) | −86.296 | −66.014 | 130.374 | |
| βxxz (a.u.) | 23.622 | −18.584 | 6.807 | |
| βxzz (a.u.) | 9.757 | 13.287 | 11.574 | |
| βyzz (a.u.) | −4.432 | −2.785 | 5.898 | |
| βyyz (a.u.) | 5.210 | −7.786 | 4.231 | |
| βxyz (a.u.) | 18.340 | −1.679 | −11.407 | |
| β (a.u.) | 273.715 | 135.020 | 200.946 | |
| β (esu) | 2.365 × 10−30 | 1.166 × 10−30 | 1.736 × 10−30 | 0.1947 × 10−30 |
| βtautomer/βurea | 12.1 | 6.0 | 8.9 |
1 For α 1 a.u. = 0.1482 × 10−24 esu, for β 1 a.u. = 8.6393 × 10−33 esu.