| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)c(=O)c3c(o2)C(=O)N([C@@H]3c4ccc(cc4)OCC(=O)N)Cc5ccccc5Cl |
| Molar mass | 502.12955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4197 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.49361 |
| InChI | InChI=1/C28H23ClN2O5/c1-2-16-7-12-22-20(13-16)26(33)24-25(17-8-10-19(11-9-17)35-15-23(30)32)31(28(34)27(24)36-22)14-18-5-3-4-6-21(18)29/h3-13,25H,2,14-15H2,1H3,(H2,30,32)/t25-/m1/s1/f/h30H2 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2015.942387 |
| Input SMILES | CCc1ccc2c(c1)c(=O)c1c(o2)C(=O)N([C@@H]1c1ccc(cc1)OCC(=O)N)Cc1ccccc1Cl |
| Number of orbitals | 590 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C28H23ClN2O5/c1-2-16-7-12-22-20(13-16)26(33)24-25(17-8-10-19(11-9-17)35-15-23(30)32)31(28(34)27(24)36-22)14-18-5-3-4-6-21(18)29/h3-13,25H,2,14-15H2,1H3,(H2,30,32)/t25-/m1/s1 |
| Total Energy | -2015.912594 |
| Entropy | 3.273990D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2015.91165 |
| Standard InChI Key | InChIKey=LUTBIPMDRWNCSA-RUZDIDTESA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2OC3=C([C@@H]([C]4[CH][CH][C]([CH][CH]4)OCC(N)=O)N(C[C]5[CH][CH][CH][CH][C]5Cl)C3=O)C(=O)[C]2[CH]1 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)C(=O)C1=C(O2)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N)C[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2016.009264 |
| Thermal correction to Energy | 0.523402 |
| Thermal correction to Enthalpy | 0.524347 |
| Thermal correction to Gibbs energy | 0.426733 |
