| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OCC)[C@@H]2C(=C(C(=O)N2CCCn3ccnc3)[O-])C(=O)c4ccc(cc4)Cl |
| Molar mass | 508.16392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89452 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.538183 |
| InChI | InChI=1/C27H27ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24H,3-5,13-14H2,1-2H3/t24-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2034.787498 |
| Input SMILES | CCOc1cc(ccc1OCC)[C@H]1N(CCCn2cncc2)C(=O)C(=C1C(=O)c1ccc(cc1)Cl)[O-] |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H27ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24H,3-5,13-14H2,1-2H3/t24-/m1/s1 |
| Total Energy | -2034.755067 |
| Entropy | 3.531712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2034.754123 |
| Standard InChI Key | InChIKey=KBLJJIVGRAUFDS-XMMPIXPASA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]2[C](C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)C(=O)N2CCCN4[CH][N]C=C4 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC)[C@H]1N(CCC[N]2[CH][N][CH]=C2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl)=O |
| Gibbs energy | -2034.859421 |
| Thermal correction to Energy | 0.570614 |
| Thermal correction to Enthalpy | 0.571558 |
| Thermal correction to Gibbs energy | 0.46626 |
