| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c3ccccc3OC |
| Molar mass | 434.22056 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86215 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.554999 |
| InChI | InChI=1/C26H30N2O4/c1-18-12-14-19(15-13-18)23(24(29)27-26(2,3)4)28(17-20-9-8-16-32-20)25(30)21-10-6-7-11-22(21)31-5/h6-16,23H,17H2,1-5H3,(H,27,29)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1409.828601 |
| Input SMILES | COc1ccccc1C(=O)N([C@H](C(=O)NC(C)(C)C)c1ccc(cc1)C)Cc1ccco1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C26H30N2O4/c1-18-12-14-19(15-13-18)23(24(29)27-26(2,3)4)28(17-20-9-8-16-32-20)25(30)21-10-6-7-11-22(21)31-5/h6-16,23H,17H2,1-5H3,(H,27,29)/t23-/m0/s1 |
| Total Energy | -1409.798819 |
| Entropy | 3.221935D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1409.797875 |
| Standard InChI Key | InChIKey=ANGAJBDPECBWEM-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)N(Cc2occc2)[C@@H]([C]3[CH][CH][C](C)[CH][CH]3)C(=O)NC(C)(C)C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)N([C@H](C(=O)NC(C)(C)C)[C]1[CH][CH][C]([CH][CH]1)C)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1409.893937 |
| Thermal correction to Energy | 0.584781 |
| Thermal correction to Enthalpy | 0.585725 |
| Thermal correction to Gibbs energy | 0.489663 |
