| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CN2[C@@H](c3c(=O)c4cc(c(cc4oc3C2=O)C)Cl)c5ccccc5F |
| Molar mass | 447.10375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41507 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.419164 |
| InChI | InChI=1/C26H19ClFNO3/c1-14-7-9-16(10-8-14)13-29-23(17-5-3-4-6-20(17)28)22-24(30)18-12-19(27)15(2)11-21(18)32-25(22)26(29)31/h3-12,23H,13H2,1-2H3/t23-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1833.215725 |
| Input SMILES | Cc1ccc(cc1)CN1C(=O)c2c([C@H]1c1ccccc1F)c(=O)c1c(o2)cc(c(c1)Cl)C |
| Number of orbitals | 522 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C26H19ClFNO3/c1-14-7-9-16(10-8-14)13-29-23(17-5-3-4-6-20(17)28)22-24(30)18-12-19(27)15(2)11-21(18)32-25(22)26(29)31/h3-12,23H,13H2,1-2H3/t23-/m1/s1 |
| Total Energy | -1833.190177 |
| Entropy | 2.923092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1833.189232 |
| Standard InChI Key | InChIKey=BWVHKKWCLCMDBK-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN2[C@H]([C]3[CH][CH][CH][CH][C]3F)C4=C(O[C]5[CH][C](C)[C](Cl)[CH][C]5C4=O)C2=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN1C(=O)C2=C([C@H]1[C]1[CH][CH][CH][CH][C]1F)C(=O)[C]1[C]([CH][C]([C]([CH]1)Cl)C)O2 |
| Gibbs energy | -1833.276384 |
| Thermal correction to Energy | 0.444712 |
| Thermal correction to Enthalpy | 0.445656 |
| Thermal correction to Gibbs energy | 0.358505 |
