| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)[C@@H]2C(=C(C(=O)N2Cc3ccco3)[O-])C(=O)c4ccc(cc4)F |
| Molar mass | 448.15603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17562 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.472773 |
| InChI | InChI=1/C26H23FNO5/c1-2-3-13-32-20-7-4-6-18(15-20)23-22(24(29)17-9-11-19(27)12-10-17)25(30)26(31)28(23)16-21-8-5-14-33-21/h4-12,14-15,23H,2-3,13,16H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1525.702236 |
| Input SMILES | CCCCOc1cccc(c1)[C@@H]1C(=C(C(=O)N1Cc1ccco1)[O-])C(=O)c1ccc(cc1)F |
| Number of orbitals | 541 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H23FNO5/c1-2-3-13-32-20-7-4-6-18(15-20)23-22(24(29)17-9-11-19(27)12-10-17)25(30)26(31)28(23)16-21-8-5-14-33-21/h4-12,14-15,23H,2-3,13,16H2,1H3/t23-/m1/s1 |
| Total Energy | -1525.674212 |
| Entropy | 3.143653D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1525.673267 |
| Standard InChI Key | InChIKey=LTBRWRJKKKZHPS-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2Cc4occc4 |
| SMILES | CCCCO[C]1[CH][CH][CH][C]([CH]1)[C@H]1N(CC2=[CH][CH]=CO2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)F)=O |
| Gibbs energy | -1525.766995 |
| Thermal correction to Energy | 0.500798 |
| Thermal correction to Enthalpy | 0.501742 |
| Thermal correction to Gibbs energy | 0.408014 |
