| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C3=C(C[C@H](CC3=O)c4ccc(cc4)Cl)NC(=C2C(=O)OCCOC)C |
| Molar mass | 511.17617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21534 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.577597 |
| InChI | InChI=1/C28H30ClNO6/c1-4-35-24-15-18(7-10-22(24)31)26-25(28(33)36-12-11-34-3)16(2)30-21-13-19(14-23(32)27(21)26)17-5-8-20(29)9-6-17/h5-10,15,19,26,30-31H,4,11-14H2,1-3H3/t19-,26+/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2040.310557 |
| Input SMILES | COCCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(c(c1)OCC)O)C(=O)C[C@@H](C2)c1ccc(cc1)Cl |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H30ClNO6/c1-4-35-24-15-18(7-10-22(24)31)26-25(28(33)36-12-11-34-3)16(2)30-21-13-19(14-23(32)27(21)26)17-5-8-20(29)9-6-17/h5-10,15,19,26,30-31H,4,11-14H2,1-3H3/t19-,26+/m1/s1 |
| Total Energy | -2040.277482 |
| Entropy | 3.470200D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2040.276538 |
| Standard InChI Key | InChIKey=LSXZHEXZKIFMEB-BCHFMIIMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2C(=C(C)NC3=C2C(=O)C[C@@H](C3)[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)OCCOC |
| SMILES | COCCOC(=O)C1=C(C)NC2=C([C@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)O)C(=O)C[C@@H](C2)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2040.380002 |
| Thermal correction to Energy | 0.610672 |
| Thermal correction to Enthalpy | 0.611616 |
| Thermal correction to Gibbs energy | 0.508151 |
