| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC[C@@H](COc1ccc(cc1)C(F)(F)F)O)Oc2cccc(c2)Cl |
| Molar mass | 417.09547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.23931 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.387727 |
| InChI | InChI=1/C19H19ClF3NO4/c1-12(28-17-4-2-3-14(20)9-17)18(26)24-10-15(25)11-27-16-7-5-13(6-8-16)19(21,22)23/h2-9,12,15,25H,10-11H2,1H3,(H,24,26)/t12-,15-/m0/s1/f/h24H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1841.888025 |
| Input SMILES | O[C@H](COc1ccc(cc1)C(F)(F)F)CNC(=O)[C@@H](Oc1cccc(c1)Cl)C |
| Number of orbitals | 462 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C19H19ClF3NO4/c1-12(28-17-4-2-3-14(20)9-17)18(26)24-10-15(25)11-27-16-7-5-13(6-8-16)19(21,22)23/h2-9,12,15,25H,10-11H2,1H3,(H,24,26)/t12-,15-/m0/s1 |
| Total Energy | -1841.862576 |
| Entropy | 3.038336D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1841.861632 |
| Standard InChI Key | InChIKey=ARJLQPHPFVNMDP-WFASDCNBSA-N |
| Final Isomeric SMILES | C[C@H](O[C]1[CH][CH][CH][C](Cl)[CH]1)C(=O)NC[C@H](O)CO[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F |
| SMILES | O[C@H](CO[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C[NH][C](=O)[C@@H](O[C]1[CH][CH][CH][C]([CH]1)Cl)C |
| Gibbs energy | -1841.95222 |
| Thermal correction to Energy | 0.413176 |
| Thermal correction to Enthalpy | 0.41412 |
| Thermal correction to Gibbs energy | 0.323532 |
