| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1ccc(cc1)[C@@H]2CC(=O)N(C3=C2C(=O)OC3)c4ccc(c(c4)Cl)F |
| Molar mass | 413.08301 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91358 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.375339 |
| InChI | InChI=1/C22H17ClFNO4/c1-2-9-28-15-6-3-13(4-7-15)16-11-20(26)25(19-12-29-22(27)21(16)19)14-5-8-18(24)17(23)10-14/h2-8,10,16H,1,9,11-12H2/t16-/m0/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1755.431973 |
| Input SMILES | C=CCOc1ccc(cc1)[C@@H]1CC(=O)N(C2=C1C(=O)OC2)c1ccc(c(c1)Cl)F |
| Number of orbitals | 473 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C22H17ClFNO4/c1-2-9-28-15-6-3-13(4-7-15)16-11-20(26)25(19-12-29-22(27)21(16)19)14-5-8-18(24)17(23)10-14/h2-8,10,16H,1,9,11-12H2/t16-/m0/s1 |
| Total Energy | -1755.408584 |
| Entropy | 2.747610D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1755.40764 |
| Standard InChI Key | InChIKey=PWUXBVYOLLQAJU-INIZCTEOSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][C]1Cl)N2C(=O)C[C@@H]([C]3[CH][CH][C]([CH][CH]3)OCC=C)C4=C2COC4=O |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=O)N(C2=C1C(=O)OC2)[C]1[CH][CH][C]([C]([CH]1)Cl)F |
| Gibbs energy | -1755.48956 |
| Thermal correction to Energy | 0.398727 |
| Thermal correction to Enthalpy | 0.399671 |
| Thermal correction to Gibbs energy | 0.317752 |
