| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](CC)C(=O)N(c1ccccc1)[C@@H](c2ccc(cc2)O)C(=O)NC3CCCCC3 |
| Molar mass | 450.28824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.90924 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.663466 |
| InChI | InChI=1/C28H38N2O3/c1-3-5-12-21(4-2)28(33)30(24-15-10-7-11-16-24)26(22-17-19-25(31)20-18-22)27(32)29-23-13-8-6-9-14-23/h7,10-11,15-21,23,26,31H,3-6,8-9,12-14H2,1-2H3,(H,29,32)/t21-,26-/m0/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1415.31444 |
| Input SMILES | CCCC[C@@H](C(=O)N([C@@H](c1ccc(cc1)O)C(=O)NC1CCCCC1)c1ccccc1)CC |
| Number of orbitals | 571 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C28H38N2O3/c1-3-5-12-21(4-2)28(33)30(24-15-10-7-11-16-24)26(22-17-19-25(31)20-18-22)27(32)29-23-13-8-6-9-14-23/h7,10-11,15-21,23,26,31H,3-6,8-9,12-14H2,1-2H3,(H,29,32)/t21-,26-/m0/s1 |
| Total Energy | -1415.283021 |
| Entropy | 3.352742D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1415.282077 |
| Standard InChI Key | InChIKey=SEYZLKDRXZWSMF-LVXARBLLSA-N |
| Final Isomeric SMILES | CCCC[C@H](CC)C(=O)N([C]1[CH][CH][CH][CH][CH]1)[C@@H]([C]2[CH][CH][C](O)[CH][CH]2)C(=O)NC3CCCCC3 |
| SMILES | CCCC[C@@H](C(=O)N([C@@H]([C]1[CH][CH][C]([CH][CH]1)O)C(=O)NC1CCCCC1)[C]1[CH][CH][CH][CH][CH]1)CC |
| Gibbs energy | -1415.382039 |
| Thermal correction to Energy | 0.694885 |
| Thermal correction to Enthalpy | 0.695829 |
| Thermal correction to Gibbs energy | 0.595867 |
