| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)OC)CCN4CCOCC4)[O-] |
| Molar mass | 493.23386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08146 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.616509 |
| InChI | InChI=1/C28H33N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25H,4,11-17H2,1-3H3/t25-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1636.984422 |
| Input SMILES | CCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)OC)CCN1CCOCC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H33N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25H,4,11-17H2,1-3H3/t25-/m0/s1 |
| Total Energy | -1636.951499 |
| Entropy | 3.507932D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1636.950554 |
| Standard InChI Key | InChIKey=KYSFJIMBOSTQOS-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][C]([CH][CH]3)OC)N(CCN4CCOCC4)C(=O)C2=O |
| SMILES | CCCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][CH]1)OC)CCN1CCOCC1)=O |
| Gibbs energy | -1637.055143 |
| Thermal correction to Energy | 0.649432 |
| Thermal correction to Enthalpy | 0.650376 |
| Thermal correction to Gibbs energy | 0.545787 |
