| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)CN([C@@H](c2ccc(cc2)Cl)C(=O)NC(C)(C)CC(C)(C)C)C(=O)c3ccccc3O |
| Molar mass | 510.22854 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41099 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.637019 |
| InChI | InChI=1/C29H35ClN2O4/c1-19-11-16-22(36-19)17-32(27(35)23-9-7-8-10-24(23)33)25(20-12-14-21(30)15-13-20)26(34)31-29(5,6)18-28(2,3)4/h7-16,25,33H,17-18H2,1-6H3,(H,31,34)/t25-/m0/s1/f/h31H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1985.760706 |
| Input SMILES | Clc1ccc(cc1)[C@H](N(C(=O)c1ccccc1O)Cc1ccc(o1)C)C(=O)NC(CC(C)(C)C)(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H35ClN2O4/c1-19-11-16-22(36-19)17-32(27(35)23-9-7-8-10-24(23)33)25(20-12-14-21(30)15-13-20)26(34)31-29(5,6)18-28(2,3)4/h7-16,25,33H,17-18H2,1-6H3,(H,31,34)/t25-/m0/s1 |
| Total Energy | -1985.726874 |
| Entropy | 3.509475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1985.72593 |
| Standard InChI Key | InChIKey=XPIFTSHJIIJMHZ-VWLOTQADSA-N |
| Final Isomeric SMILES | Cc1oc(CN([C@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(Cl)cc2)C(=O)c3ccccc3O)cc1 |
| SMILES | Clc1ccc(cc1)[C@H](N(C(=O)c1ccccc1O)Cc1ccc(o1)C)C(=O)NC(CC(C)(C)C)(C)C |
| Gibbs energy | -1985.830565 |
| Thermal correction to Energy | 0.670852 |
| Thermal correction to Enthalpy | 0.671796 |
| Thermal correction to Gibbs energy | 0.56716 |
