| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OCC)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2CC[NH+](CC)CC)Cl |
| Molar mass | 513.21563 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66595 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.629945 |
| InChI | InChI=1/C28H34ClN2O5/c1-5-15-35-22-11-9-18(16-23(22)34-8-4)25-24-26(32)20-17-19(29)10-12-21(20)36-27(24)28(33)31(25)14-13-30(6-2)7-3/h9-12,16-17,25,30H,5-8,13-15H2,1-4H3/t25-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2021.974867 |
| Input SMILES | CCCOc1ccc(cc1OCC)[C@@H]1N(CC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H34ClN2O5/c1-5-15-35-22-11-9-18(16-23(22)34-8-4)25-24-26(32)20-17-19(29)10-12-21(20)36-27(24)28(33)31(25)14-13-30(6-2)7-3/h9-12,16-17,25,30H,5-8,13-15H2,1-4H3/t25-/m0/s1 |
| Total Energy | -2021.940892 |
| Entropy | 3.564146D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.939948 |
| Standard InChI Key | InChIKey=PFKXRBAVKJOQEV-VWLOTQADSA-N |
| Final Isomeric SMILES | CCCOc1ccc(cc1OCC)[C@@H]2N(CC[NH](CC)CC)C(=O)C3=C2C(=O)c4cc(Cl)ccc4O3 |
| SMILES | CCCOc1ccc(cc1OCC)[C@@H]1N(CC[NH](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Cl |
| Gibbs energy | -2022.046213 |
| Thermal correction to Energy | 0.66392 |
| Thermal correction to Enthalpy | 0.664864 |
| Thermal correction to Gibbs energy | 0.558598 |
