| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@]2(C(=O)N(C(=O)N2)Cc3cc4ccccc4nc3Cl)c5ccccc5 |
| Molar mass | 441.1244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7963 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.437136 |
| InChI | InChI=1/C26H20ClN3O2/c27-23-20(15-19-11-7-8-14-22(19)28-23)17-30-24(31)26(29-25(30)32,21-12-5-2-6-13-21)16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,29,32)/t26-/m0/s1/f/h29H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1768.42226 |
| Input SMILES | O=C1N[C@@](C(=O)N1Cc1cc2ccccc2nc1Cl)(Cc1ccccc1)c1ccccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C26H20ClN3O2/c27-23-20(15-19-11-7-8-14-22(19)28-23)17-30-24(31)26(29-25(30)32,21-12-5-2-6-13-21)16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,29,32)/t26-/m0/s1 |
| Total Energy | -1768.398213 |
| Entropy | 2.779742D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.397269 |
| Standard InChI Key | InChIKey=HMGYVWFLKMALNQ-SANMLTNESA-N |
| Final Isomeric SMILES | Cl[C]1[N][C]2C=CC=C[C]2C=C1CN3C(=O)N[C@@](C[C]4[CH][CH][CH][CH][CH]4)([C]5[CH][CH][CH][CH][CH]5)C3=O |
| SMILES | O=C1N[C@@](C(=O)N1C[C]1=[CH][C]2[CH]=[CH][CH]=[CH][C]2[N][C]1Cl)(C[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1768.480147 |
| Thermal correction to Energy | 0.461183 |
| Thermal correction to Enthalpy | 0.462127 |
| Thermal correction to Gibbs energy | 0.379249 |
