| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)CN([C@@H](c2ccc(cc2)C(F)(F)F)C(=O)NC(C)(C)C)C(=O)c3c(cccc3O)O |
| Molar mass | 504.18721 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68583 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.536081 |
| InChI | InChI=1/C26H27F3N2O5/c1-15-8-13-18(36-15)14-31(24(35)21-19(32)6-5-7-20(21)33)22(23(34)30-25(2,3)4)16-9-11-17(12-10-16)26(27,28)29/h5-13,22,32-33H,14H2,1-4H3,(H,30,34)/t22-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1781.310734 |
| Input SMILES | O=C([C@@H](N(C(=O)c1c(O)cccc1O)Cc1ccc(o1)C)c1ccc(cc1)C(F)(F)F)NC(C)(C)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H27F3N2O5/c1-15-8-13-18(36-15)14-31(24(35)21-19(32)6-5-7-20(21)33)22(23(34)30-25(2,3)4)16-9-11-17(12-10-16)26(27,28)29/h5-13,22,32-33H,14H2,1-4H3,(H,30,34)/t22-/m0/s1 |
| Total Energy | -1781.278417 |
| Entropy | 3.409559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1781.277472 |
| Standard InChI Key | InChIKey=PPSITEJSBQKVFI-QFIPXVFZSA-N |
| Final Isomeric SMILES | Cc1oc(CN([C@H](C(=O)NC(C)(C)C)c2ccc(cc2)C(F)(F)F)C(=O)c3c(O)cccc3O)cc1 |
| SMILES | O=C([C@@H](N(C(=O)c1c(O)cccc1O)Cc1ccc(o1)C)c1ccc(cc1)C(F)(F)F)NC(C)(C)C |
| Gibbs energy | -1781.379128 |
| Thermal correction to Energy | 0.568398 |
| Thermal correction to Enthalpy | 0.569342 |
| Thermal correction to Gibbs energy | 0.467687 |
