| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@@H]2c3c([nH]nc3C(=O)N2CCOC)c4cc(ccc4[O-])Cl |
| Molar mass | 456.13262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.642 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.466452 |
| InChI | InChI=1/C23H23ClN3O5/c1-4-32-17-8-5-13(11-18(17)31-3)22-19-20(15-12-14(24)6-7-16(15)28)25-26-21(19)23(29)27(22)9-10-30-2/h5-8,11-12,22H,4,9-10H2,1-3H3,(H,25,26)/t22-/m1/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1881.017303 |
| Input SMILES | COCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OC)OCC)c([nH]n2)c1cc(Cl)ccc1[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H23ClN3O5/c1-4-32-17-8-5-13(11-18(17)31-3)22-19-20(15-12-14(24)6-7-16(15)28)25-26-21(19)23(29)27(22)9-10-30-2/h5-8,11-12,22H,4,9-10H2,1-3H3,(H,25,26)/t22-/m1/s1 |
| Total Energy | -1880.989008 |
| Entropy | 3.075868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1880.988063 |
| Standard InChI Key | InChIKey=JCKHDTLRNJKOIZ-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2[C]3[C](N[N][C]3C(=O)N2CCOC)[C]4[CH][C](Cl)[CH][CH][C]4[O] |
| SMILES | COCCN1C(=O)[C]2[C]([C]([NH][N]2)[C]2[CH][C]([CH][CH][C]2[O])Cl)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OCC |
| Gibbs energy | -1881.07977 |
| Thermal correction to Energy | 0.494748 |
| Thermal correction to Enthalpy | 0.495692 |
| Thermal correction to Gibbs energy | 0.403985 |
