| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1c(cc(cc1Cl)C(=O)c2c(c(c(=O)n(c2[O-])C[C@@H]3CCCO3)C#N)C)Cl |
| Molar mass | 477.0984 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.62051 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.460287 |
| InChI | InChI=1/C23H23Cl2N2O5/c1-3-4-7-32-21-17(24)9-14(10-18(21)25)20(28)19-13(2)16(11-26)22(29)27(23(19)30)12-15-6-5-8-31-15/h9-10,15H,3-8,12H2,1-2H3/t15-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2286.160076 |
| Input SMILES | CCCCOc1c(Cl)cc(cc1Cl)C(=O)c1c([O-])n(C[C@@H]2CCCO2)c(=O)c(c1C)C#N |
| Number of orbitals | 534 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H23Cl2N2O5/c1-3-4-7-32-21-17(24)9-14(10-18(21)25)20(28)19-13(2)16(11-26)22(29)27(23(19)30)12-15-6-5-8-31-15/h9-10,15H,3-8,12H2,1-2H3/t15-/m0/s1 |
| Total Energy | -2286.130196 |
| Entropy | 3.279188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2286.129252 |
| Standard InChI Key | InChIKey=PVDILHRGUDEMRS-HNNXBMFYSA-N |
| Final Isomeric SMILES | CCCCO[C]1[C](Cl)[CH][C]([CH][C]1Cl)C(=O)[C]2[C](C)[C](C#N)C(=O)N(C[C@@H]3CCCO3)C2=O |
| SMILES | CCCCO[C]1[C]([CH][C]([CH][C]1Cl)C(=O)[C]1[C](=O)N(C[C@@H]2CCCO2)[C]([C]([C]1C)C#N)=O)Cl |
| Gibbs energy | -2286.227021 |
| Thermal correction to Energy | 0.490166 |
| Thermal correction to Enthalpy | 0.491111 |
| Thermal correction to Gibbs energy | 0.393342 |
