| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OCc3ccc(cc3)C)c4c(cccc4Cl)Cl |
| Molar mass | 522.12389 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.31819 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.521784 |
| InChI | InChI=1/C29H26Cl2NO4/c1-3-4-15-32-26(24-22(30)9-6-10-23(24)31)25(28(34)29(32)35)27(33)20-7-5-8-21(16-20)36-17-19-13-11-18(2)12-14-19/h5-14,16,26H,3-4,15,17H2,1-2H3/t26-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2385.688272 |
| Input SMILES | CCCCN1C(=O)C(=C([C@H]1c1c(Cl)cccc1Cl)C(=O)c1cccc(c1)OCc1ccc(cc1)C)[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C29H26Cl2NO4/c1-3-4-15-32-26(24-22(30)9-6-10-23(24)31)25(28(34)29(32)35)27(33)20-7-5-8-21(16-20)36-17-19-13-11-18(2)12-14-19/h5-14,16,26H,3-4,15,17H2,1-2H3/t26-/m1/s1 |
| Total Energy | -2385.656018 |
| Entropy | 3.512058D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2385.655074 |
| Standard InChI Key | InChIKey=QHFDVVHMXQPUII-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[C](Cl)[CH][CH][CH][C]2Cl)[C](C(=O)[C]3[CH][CH][CH][C]([CH]3)OC[C]4[CH][CH][C](C)[CH][CH]4)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([CH]2)OC[C]2[CH][CH][C]([CH][CH]2)C)[C@H]1[C]1[C]([CH][CH][CH][C]1Cl)Cl)=O |
| Gibbs energy | -2385.759786 |
| Thermal correction to Energy | 0.554037 |
| Thermal correction to Enthalpy | 0.554982 |
| Thermal correction to Gibbs energy | 0.45027 |
