| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(OC2=C([C@]13c4ccccc4NC3=O)C(=O)C[C@H](C2)c5cccc(c5)Cl)N |
| Molar mass | 464.1139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40664 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.451267 |
| InChI | InChI=1/C25H21ClN2O5/c1-2-32-23(30)21-22(27)33-19-12-14(13-6-5-7-15(26)10-13)11-18(29)20(19)25(21)16-8-3-4-9-17(16)28-24(25)31/h3-10,14H,2,11-12,27H2,1H3,(H,28,31)/t14-,25-/m1/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1901.225688 |
| Input SMILES | CCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)C[C@H](C2)c1cccc(c1)Cl |
| Number of orbitals | 541 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H21ClN2O5/c1-2-32-23(30)21-22(27)33-19-12-14(13-6-5-7-15(26)10-13)11-18(29)20(19)25(21)16-8-3-4-9-17(16)28-24(25)31/h3-10,14H,2,11-12,27H2,1H3,(H,28,31)/t14-,25-/m1/s1 |
| Total Energy | -1901.198922 |
| Entropy | 2.918799D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1901.197978 |
| Standard InChI Key | InChIKey=YLPBOKVDGCPPPI-DLUDVSRJSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C2)[C]3[CH][CH][CH][C](Cl)[CH]3)[C@]14[C]5[CH][CH][CH][CH][C]5NC4=O |
| SMILES | CCOC(=O)C1=[C]([NH2])OC2=C([C@]31C(=O)N[C]1[C]3[CH][CH][CH][CH]1)C(=O)C[C@H](C2)[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -1901.285002 |
| Thermal correction to Energy | 0.478034 |
| Thermal correction to Enthalpy | 0.478978 |
| Thermal correction to Gibbs energy | 0.391954 |
