| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCOc1c(cc(cc1Cl)C(=O)c2c(c(c(=O)n(c2[O-])[C@H](C)c3ccccc3)C#N)C)Cl |
| Molar mass | 525.13479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65996 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.532712 |
| InChI | InChI=1/C28H27Cl2N2O4/c1-4-5-6-10-13-36-26-22(29)14-20(15-23(26)30)25(33)24-17(2)21(16-31)27(34)32(28(24)35)18(3)19-11-8-7-9-12-19/h7-9,11-12,14-15,18H,4-6,10,13H2,1-3H3/t18-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2402.911878 |
| Input SMILES | CCCCCCOc1c(Cl)cc(cc1Cl)C(=O)c1c([O-])n([C@@H](c2ccccc2)C)c(=O)c(c1C)C#N |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H27Cl2N2O4/c1-4-5-6-10-13-36-26-22(29)14-20(15-23(26)30)25(33)24-17(2)21(16-31)27(34)32(28(24)35)18(3)19-11-8-7-9-12-19/h7-9,11-12,14-15,18H,4-6,10,13H2,1-3H3/t18-/m1/s1 |
| Total Energy | -2402.878396 |
| Entropy | 3.547275D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2402.877452 |
| Standard InChI Key | InChIKey=YNVUWSSNVQOAOL-GOSISDBHSA-N |
| Final Isomeric SMILES | CCCCCCO[C]1[C](Cl)[CH][C]([CH][C]1Cl)C(=O)[C]2[C](C)[C](C#N)C(=O)N([C@H](C)[C]3[CH][CH][CH][CH][CH]3)C2=O |
| SMILES | CCCCCCO[C]1[C]([CH][C]([CH][C]1Cl)C(=O)[C]1[C](=O)N([C@@H]([C]2[CH][CH][CH][CH][CH]2)C)[C]([C]([C]1C)C#N)=O)Cl |
| Gibbs energy | -2402.983214 |
| Thermal correction to Energy | 0.566193 |
| Thermal correction to Enthalpy | 0.567138 |
| Thermal correction to Gibbs energy | 0.461375 |
