| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(Cc2ccc(o2)C)C(=O)c3ccc(cc3)O |
| Molar mass | 490.28316 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93617 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.675724 |
| InChI | InChI=1/C30H38N2O4/c1-20-8-11-22(12-9-20)26(27(34)31-30(6,7)19-29(3,4)5)32(18-25-17-10-21(2)36-25)28(35)23-13-15-24(33)16-14-23/h8-17,26,33H,18-19H2,1-7H3,(H,31,34)/t26-/m1/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1565.852079 |
| Input SMILES | Cc1ccc(cc1)[C@@H](N(C(=O)c1ccc(cc1)O)Cc1ccc(o1)C)C(=O)NC(CC(C)(C)C)(C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C30H38N2O4/c1-20-8-11-22(12-9-20)26(27(34)31-30(6,7)19-29(3,4)5)32(18-25-17-10-21(2)36-25)28(35)23-13-15-24(33)16-14-23/h8-17,26,33H,18-19H2,1-7H3,(H,31,34)/t26-/m1/s1 |
| Total Energy | -1565.817198 |
| Entropy | 3.637028D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1565.816254 |
| Standard InChI Key | InChIKey=AVAVTKLAZWBMNL-AREMUKBSSA-N |
| Final Isomeric SMILES | Cc1oc(CN([C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(C)cc2)C(=O)c3ccc(O)cc3)cc1 |
| SMILES | Cc1ccc(cc1)[C@@H](N(C(=O)c1ccc(cc1)O)Cc1ccc(o1)C)C(=O)NC(CC(C)(C)C)(C)C |
| Gibbs energy | -1565.924692 |
| Thermal correction to Energy | 0.710605 |
| Thermal correction to Enthalpy | 0.711549 |
| Thermal correction to Gibbs energy | 0.603111 |
