| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Oc2cccc(c2)[C@@H](CC(=O)OCC(=O)c3ccc(cc3)Cl)NC(=O)N |
| Molar mass | 452.1139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69207 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.443368 |
| InChI | InChI=1/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m1/s1/f/h27H,26H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1863.374233 |
| Input SMILES | NC(=O)N[C@@H](c1cccc(c1)Oc1ccccc1)CC(=O)OCC(=O)c1ccc(cc1)Cl |
| Number of orbitals | 526 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m1/s1 |
| Total Energy | -1863.3471 |
| Entropy | 3.184136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1863.346156 |
| Standard InChI Key | InChIKey=IGQPOAXTIHKSGX-OAQYLSRUSA-N |
| Final Isomeric SMILES | NC(=O)N[C@H](CC(=O)OCC(=O)[C]1[CH][CH][C](Cl)[CH][CH]1)[C]2[CH][CH][CH][C]([CH]2)O[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | NC(=O)N[C@@H]([C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][CH][CH][CH]1)CC(=O)OCC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1863.441091 |
| Thermal correction to Energy | 0.470501 |
| Thermal correction to Enthalpy | 0.471446 |
| Thermal correction to Gibbs energy | 0.37651 |
