| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)[C@H]2c3c(=O)c4cc(c(cc4oc3C(=O)N2Cc5ccc(cc5)C)C)Cl |
| Molar mass | 501.17069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02731 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.553928 |
| InChI | InChI=1/C30H28ClNO4/c1-4-5-13-35-22-8-6-7-21(15-22)27-26-28(33)23-16-24(31)19(3)14-25(23)36-29(26)30(34)32(27)17-20-11-9-18(2)10-12-20/h6-12,14-16,27H,4-5,13,17H2,1-3H3/t27-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1965.216558 |
| Input SMILES | CCCCOc1cccc(c1)[C@@H]1N(Cc2ccc(cc2)C)C(=O)c2c1c(=O)c1c(o2)cc(c(c1)Cl)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C30H28ClNO4/c1-4-5-13-35-22-8-6-7-21(15-22)27-26-28(33)23-16-24(31)19(3)14-25(23)36-29(26)30(34)32(27)17-20-11-9-18(2)10-12-20/h6-12,14-16,27H,4-5,13,17H2,1-3H3/t27-/m0/s1 |
| Total Energy | -1965.185292 |
| Entropy | 3.379037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1965.184348 |
| Standard InChI Key | InChIKey=FGMARYBJURBEOY-MHZLTWQESA-N |
| Final Isomeric SMILES | CCCCOc1cccc(c1)[C@@H]2N(Cc3ccc(C)cc3)C(=O)C4=C2C(=O)c5cc(Cl)c(C)cc5O4 |
| SMILES | CCCCOc1cccc(c1)[C@@H]1N(Cc2ccc(cc2)C)C(=O)c2c1c(=O)c1c(o2)cc(c(c1)Cl)C |
| Gibbs energy | -1965.285094 |
| Thermal correction to Energy | 0.585194 |
| Thermal correction to Enthalpy | 0.586138 |
| Thermal correction to Gibbs energy | 0.485392 |
