| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CCc1ccc(cc1)O)[NH+]2CCN(CC2)c3cccc4c3C(=O)N(C4=O)Cc5ccc(cc5)Cl |
| Molar mass | 504.20539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83303 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.599807 |
| InChI | InChI=1/C29H31ClN3O3/c1-20(5-6-21-9-13-24(34)14-10-21)31-15-17-32(18-16-31)26-4-2-3-25-27(26)29(36)33(28(25)35)19-22-7-11-23(30)12-8-22/h2-4,7-14,20,31,34H,5-6,15-19H2,1H3/t20-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1962.898463 |
| Input SMILES | Oc1ccc(cc1)CC[C@@H]([NH+]1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H31ClN3O3/c1-20(5-6-21-9-13-24(34)14-10-21)31-15-17-32(18-16-31)26-4-2-3-25-27(26)29(36)33(28(25)35)19-22-7-11-23(30)12-8-22/h2-4,7-14,20,31,34H,5-6,15-19H2,1H3/t20-/m0/s1 |
| Total Energy | -1962.868429 |
| Entropy | 3.296965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1962.867485 |
| Standard InChI Key | InChIKey=IRXAFKIEITUJET-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C@@H](CCc1ccc(O)cc1)[NH]2CCN(CC2)c3cccc4C(=O)N(Cc5ccc(Cl)cc5)C(=O)c34 |
| SMILES | Oc1ccc(cc1)CC[C@@H]([NH]1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)C |
| Gibbs energy | -1962.965784 |
| Thermal correction to Energy | 0.629842 |
| Thermal correction to Enthalpy | 0.630786 |
| Thermal correction to Gibbs energy | 0.532486 |
