| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OCC)[C@H](C(C)C)[NH2+]CC(=O)Nc2cc3c(cc2Cl)OCCCO3 |
| Molar mass | 477.21563 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41236 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.611176 |
| InChI | InChI=1/C25H34ClN2O5/c1-5-30-20-9-8-17(12-21(20)31-6-2)25(16(3)4)27-15-24(29)28-19-14-23-22(13-18(19)26)32-10-7-11-33-23/h8-9,12-14,16,25H,5-7,10-11,15,27H2,1-4H3,(H,28,29)/t25-/m0/s1/f/h28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1908.370699 |
| Input SMILES | CCOc1cc(ccc1OCC)[C@H](C(C)C)[NH2+]CC(=O)Nc1cc2OCCCOc2cc1Cl |
| Number of orbitals | 567 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H34ClN2O5/c1-5-30-20-9-8-17(12-21(20)31-6-2)25(16(3)4)27-15-24(29)28-19-14-23-22(13-18(19)26)32-10-7-11-33-23/h8-9,12-14,16,25H,5-7,10-11,15,27H2,1-4H3,(H,28,29)/t25-/m0/s1 |
| Total Energy | -1908.338706 |
| Entropy | 3.426295D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1908.337762 |
| Standard InChI Key | InChIKey=KCIKMXPHKQBELT-VWLOTQADSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]([NH2]CC(=O)N[C]2[CH][C]3OCCCO[C]3[CH][C]2Cl)C(C)C |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC)[C@H](C(C)C)[NH2]C[C]([NH][C]1[CH][C]2[C]([CH][C]1Cl)OCCCO2)=O |
| Gibbs energy | -1908.439917 |
| Thermal correction to Energy | 0.643169 |
| Thermal correction to Enthalpy | 0.644113 |
| Thermal correction to Gibbs energy | 0.541958 |
