| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)CN(c2ccc(cc2)CC(=O)N[C@@H](C)c3ccccc3)C(=O)COC |
| Molar mass | 430.22564 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96094 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.55728 |
| InChI | InChI=1/C27H30N2O3/c1-20-8-7-9-23(16-20)18-29(27(31)19-32-3)25-14-12-22(13-15-25)17-26(30)28-21(2)24-10-5-4-6-11-24/h4-16,21H,17-19H2,1-3H3,(H,28,30)/t21-/m0/s1/f/h28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1372.861633 |
| Input SMILES | COCC(=O)N(c1ccc(cc1)CC(=O)N[C@H](c1ccccc1)C)Cc1cccc(c1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C27H30N2O3/c1-20-8-7-9-23(16-20)18-29(27(31)19-32-3)25-14-12-22(13-15-25)17-26(30)28-21(2)24-10-5-4-6-11-24/h4-16,21H,17-19H2,1-3H3,(H,28,30)/t21-/m0/s1 |
| Total Energy | -1372.832282 |
| Entropy | 3.310750D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1372.831338 |
| Standard InChI Key | InChIKey=CNRGNWBRCYSHNE-NRFANRHFSA-N |
| Final Isomeric SMILES | COCC(=O)N(C[C]1[CH][CH][CH][C](C)[CH]1)[C]2[CH][CH][C]([CH][CH]2)CC(=O)N[C@@H](C)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | COCC(=O)N([C]1[CH][CH][C]([CH][CH]1)CC(=O)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C)C[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1372.930048 |
| Thermal correction to Energy | 0.586631 |
| Thermal correction to Enthalpy | 0.587575 |
| Thermal correction to Gibbs energy | 0.488865 |
