| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@]2(C(=O)N(C(=O)N2)CC(=O)N[C@@H](C)c3ccc(cc3)Cl)C |
| Molar mass | 399.13497 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96421 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.431109 |
| InChI | InChI=1/C21H22ClN3O3/c1-13-4-8-16(9-5-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-6-10-17(22)11-7-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1/f/h23-24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1655.126052 |
| Input SMILES | O=C(CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)C)N[C@H](c1ccc(cc1)Cl)C |
| Number of orbitals | 468 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H22ClN3O3/c1-13-4-8-16(9-5-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-6-10-17(22)11-7-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1 |
| Total Energy | -1655.100819 |
| Entropy | 2.930538D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.099875 |
| Standard InChI Key | InChIKey=XJHOWVHYEVGRFL-LHSJRXKWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)[C]3[CH][CH][C](Cl)[CH][CH]3)C2=O |
| SMILES | O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1655.187249 |
| Thermal correction to Energy | 0.456341 |
| Thermal correction to Enthalpy | 0.457286 |
| Thermal correction to Gibbs energy | 0.369912 |
