| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OC)c3ccc(c(c3)Cl)Cl |
| Molar mass | 432.07694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78296 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.405652 |
| InChI | InChI=1/C22H20Cl2NO4/c1-3-4-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-2/h5-9,11-12,19H,3-4,10H2,1-2H3/t19-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2117.235833 |
| Input SMILES | CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cccc(c1)OC)[O-] |
| Number of orbitals | 483 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C22H20Cl2NO4/c1-3-4-10-25-19(13-8-9-16(23)17(24)12-13)18(21(27)22(25)28)20(26)14-6-5-7-15(11-14)29-2/h5-9,11-12,19H,3-4,10H2,1-2H3/t19-/m1/s1 |
| Total Energy | -2117.209643 |
| Entropy | 2.951467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2117.208699 |
| Standard InChI Key | InChIKey=QMRVXSFUXRDNRI-LJQANCHMSA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C](Cl)[C](Cl)[CH]2)[C](C(=O)[C]3[CH][CH][CH][C]([CH]3)OC)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([CH]2)OC)[C@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)=O |
| Gibbs energy | -2117.296697 |
| Thermal correction to Energy | 0.431842 |
| Thermal correction to Enthalpy | 0.432786 |
| Thermal correction to Gibbs energy | 0.344788 |
