| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1O)[C@@H]2C(=C(C(=O)N2CCN3CCOCC3)[O-])C(=O)c4ccc(cc4)OCC=C |
| Molar mass | 493.19748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9982 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.566734 |
| InChI | InChI=1/C27H29N2O7/c1-3-14-36-20-7-4-18(5-8-20)25(31)23-24(19-6-9-21(30)22(17-19)34-2)29(27(33)26(23)32)11-10-28-12-15-35-16-13-28/h3-9,17,24,30H,1,10-16H2,2H3/t24-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1671.659748 |
| Input SMILES | C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OC)O)CCN1CCOCC1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H29N2O7/c1-3-14-36-20-7-4-18(5-8-20)25(31)23-24(19-6-9-21(30)22(17-19)34-2)29(27(33)26(23)32)11-10-28-12-15-35-16-13-28/h3-9,17,24,30H,1,10-16H2,2H3/t24-/m1/s1 |
| Total Energy | -1671.627757 |
| Entropy | 3.455006D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.626813 |
| Standard InChI Key | InChIKey=BFECYFMBBJKRHV-XMMPIXPASA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)OCC=C)C(=O)C(=O)N2CCN4CCOCC4 |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)O)CCN1CCOCC1)=O |
| Gibbs energy | -1671.729824 |
| Thermal correction to Energy | 0.598724 |
| Thermal correction to Enthalpy | 0.599668 |
| Thermal correction to Gibbs energy | 0.496657 |
