| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2C)OC(C)C)c3ccc(c(c3)Cl)Cl |
| Molar mass | 474.12389 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.79357 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.494799 |
| InChI | InChI=1/C25H26Cl2NO4/c1-5-6-11-28-22(16-7-10-19(26)20(27)13-16)21(24(30)25(28)31)23(29)18-9-8-17(12-15(18)4)32-14(2)3/h7-10,12-14,22H,5-6,11H2,1-4H3/t22-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2234.257717 |
| Input SMILES | CCCCN1[C@H](c2ccc(c(c2)Cl)Cl)C(=C(C1=O)[O-])C(=O)c1ccc(cc1C)OC(C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C25H26Cl2NO4/c1-5-6-11-28-22(16-7-10-19(26)20(27)13-16)21(24(30)25(28)31)23(29)18-9-8-17(12-15(18)4)32-14(2)3/h7-10,12-14,22H,5-6,11H2,1-4H3/t22-/m1/s1 |
| Total Energy | -2234.227074 |
| Entropy | 3.321550D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2234.22613 |
| Standard InChI Key | InChIKey=PXTGRPNCHSFYKL-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C](Cl)[C](Cl)[CH]2)[C](C(=O)[C]3[CH][CH][C]([CH][C]3C)OC(C)C)C(=O)C1=O |
| SMILES | CCCCN1[C@H]([C]2[CH][CH][C]([C]([CH]2)Cl)Cl)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][C]1C)OC(C)C |
| Gibbs energy | -2234.325162 |
| Thermal correction to Energy | 0.525443 |
| Thermal correction to Enthalpy | 0.526387 |
| Thermal correction to Gibbs energy | 0.427355 |
