| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccc(cc1)Cl)N(Cc2ccco2)C(=O)c3c(cccc3O)O |
| Molar mass | 512.2078 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61617 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.611788 |
| InChI | InChI=1/C28H33ClN2O5/c1-27(2,3)17-28(4,5)30-25(34)24(18-11-13-19(29)14-12-18)31(16-20-8-7-15-36-20)26(35)23-21(32)9-6-10-22(23)33/h6-15,24,32-33H,16-17H2,1-5H3,(H,30,34)/t24-/m1/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2021.592072 |
| Input SMILES | O=C([C@H](N(C(=O)c1c(O)cccc1O)Cc1ccco1)c1ccc(cc1)Cl)NC(CC(C)(C)C)(C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H33ClN2O5/c1-27(2,3)17-28(4,5)30-25(34)24(18-11-13-19(29)14-12-18)31(16-20-8-7-15-36-20)26(35)23-21(32)9-6-10-22(23)33/h6-15,24,32-33H,16-17H2,1-5H3,(H,30,34)/t24-/m1/s1 |
| Total Energy | -2021.55847 |
| Entropy | 3.448667D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.557526 |
| Standard InChI Key | InChIKey=OKUYPUTWZFAXFP-XMMPIXPASA-N |
| Final Isomeric SMILES | CC(C)(C)CC(C)(C)NC(=O)[C@@H]([C]1[CH][CH][C](Cl)[CH][CH]1)N(Cc2occc2)C(=O)[C]3[C](O)[CH][CH][CH][C]3O |
| SMILES | O=[C]([NH]C(CC(C)(C)C)(C)C)[C@H](N(C(=O)[C]1[C]([CH][CH][CH][C]1O)O)CC1=[CH][CH]=CO1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2021.660348 |
| Thermal correction to Energy | 0.645389 |
| Thermal correction to Enthalpy | 0.646333 |
| Thermal correction to Gibbs energy | 0.543511 |
