| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CC(=O)N(c1cccc(c1)Cl)[C@H](c2c(cc(cc2O)O)O)C(=O)NC(C)(C)C)c3ccccc3 |
| Molar mass | 510.19215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74978 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.58744 |
| InChI | InChI=1/C28H33ClN2O5/c1-17(18-9-6-5-7-10-18)13-24(35)31(20-12-8-11-19(29)14-20)26(27(36)30-28(2,3)4)25-22(33)15-21(32)16-23(25)34/h5-12,14-17,26-27,30,32-34,36H,13H2,1-4H3/t17-,26+,27+/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2020.507921 |
| Input SMILES | O=C([C@@H](c1c(O)cc(cc1O)O)N(c1cccc(c1)Cl)C(=O)C[C@@H](c1ccccc1)C)NC(C)(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H33ClN2O5/c1-17(18-9-6-5-7-10-18)13-24(35)31(20-12-8-11-19(29)14-20)26(27(36)30-28(2,3)4)25-22(33)15-21(32)16-23(25)34/h5-12,14-17,26-27,30,32-34,36H,13H2,1-4H3/t17-,26+,27+/m0/s1 |
| Total Energy | -2020.474958 |
| Entropy | 3.457253D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2020.474014 |
| Standard InChI Key | InChIKey=HXYABTZTPYBQGU-HMWHWEJVSA-N |
| Final Isomeric SMILES | C[C@@H](CC(=O)N([C@@H]([C@@H](O)NC(C)(C)C)c1c(O)cc(O)cc1O)c2cccc(Cl)c2)c3ccccc3 |
| SMILES | O[C@H]([C@@H](c1c(O)cc(cc1O)O)N(c1cccc(c1)Cl)C(=O)C[C@@H](c1ccccc1)C)NC(C)(C)C |
| Gibbs energy | -2020.577092 |
| Thermal correction to Energy | 0.620403 |
| Thermal correction to Enthalpy | 0.621347 |
| Thermal correction to Gibbs energy | 0.51827 |
