| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(c([nH]1)C)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)Cl)CCN4CCOCC4)[O-])C |
| Molar mass | 514.17449 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48092 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.563388 |
| InChI | InChI=1/C26H29ClN3O6/c1-4-36-26(34)21-15(2)19(16(3)28-21)23(31)20-22(17-6-5-7-18(27)14-17)30(25(33)24(20)32)9-8-29-10-12-35-13-11-29/h5-7,14,22,28H,4,8-13H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2072.962409 |
| Input SMILES | CCOC(=O)c1[nH]c(c(c1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)Cl)CCN1CCOCC1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H29ClN3O6/c1-4-36-26(34)21-15(2)19(16(3)28-21)23(31)20-22(17-6-5-7-18(27)14-17)30(25(33)24(20)32)9-8-29-10-12-35-13-11-29/h5-7,14,22,28H,4,8-13H2,1-3H3/t22-/m0/s1 |
| Total Energy | -2072.92922 |
| Entropy | 3.522690D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2072.928276 |
| Standard InChI Key | InChIKey=DQHNJABBCFYXLM-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1N[C](C)[C]([C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][CH][C](Cl)[CH]3)N(CCN4CCOCC4)C(=O)C2=O |
| SMILES | CCOC(=O)[C]1[C]([C]([C](N1)C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)CCN1CCOCC1)=O)C |
| Gibbs energy | -2073.033305 |
| Thermal correction to Energy | 0.596577 |
| Thermal correction to Enthalpy | 0.597522 |
| Thermal correction to Gibbs energy | 0.492492 |
