| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]([C@H]1C[C@@H]([C@@]2([NH2+]1)c3cccc(c3NC2=O)Cl)C(=O)Nc4ccc(cc4)OC)O |
| Molar mass | 416.13771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99657 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.455526 |
| InChI | InChI=1/C21H23ClN3O4/c1-11(26)17-10-15(19(27)23-12-6-8-13(29-2)9-7-12)21(25-17)14-4-3-5-16(22)18(14)24-20(21)28/h3-9,11,15,17,26H,10,25H2,1-2H3,(H,23,27)(H,24,28)/t11-,15-,17-,21+/m1/s1/f/h23-24H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1730.279565 |
| Input SMILES | COc1ccc(cc1)NC(=O)[C@H]1C[C@@H]([NH2+][C@@]21C(=O)Nc1c2cccc1Cl)[C@H](O)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C21H23ClN3O4/c1-11(26)17-10-15(19(27)23-12-6-8-13(29-2)9-7-12)21(25-17)14-4-3-5-16(22)18(14)24-20(21)28/h3-9,11,15,17,26H,10,25H2,1-2H3,(H,23,27)(H,24,28)/t11-,15-,17-,21+/m1/s1 |
| Total Energy | -1730.254632 |
| Entropy | 2.841758D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.253687 |
| Standard InChI Key | InChIKey=HNTBVGHUQNBKIG-CKYIVDJDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]2C[C@@H]([NH2][C@@]23[C]4[CH][CH][CH][C](Cl)[C]4NC3=O)[C@@H](C)O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)[C@H]1C[C@@H]([NH2][C@@]21C(=O)N[C]1[C]2[CH][CH][CH][C]1Cl)[C@H](O)C |
| Gibbs energy | -1730.338414 |
| Thermal correction to Energy | 0.480459 |
| Thermal correction to Enthalpy | 0.481403 |
| Thermal correction to Gibbs energy | 0.396677 |
