| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)OCC(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)Cl)C#N)N)C |
| Molar mass | 460.11899 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42461 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.44654 |
| InChI | InChI=1/C26H21ClN2O4/c1-15-8-16(2)10-20(9-15)31-14-24(30)32-19-6-7-21-23(12-19)33-26(29)22(13-28)25(21)17-4-3-5-18(27)11-17/h3-12,25H,14,29H2,1-2H3/t25-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1864.195129 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1cccc(c1)Cl)ccc(c2)OC(=O)COc1cc(C)cc(c1)C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C26H21ClN2O4/c1-15-8-16(2)10-20(9-15)31-14-24(30)32-19-6-7-21-23(12-19)33-26(29)22(13-28)25(21)17-4-3-5-18(27)11-17/h3-12,25H,14,29H2,1-2H3/t25-/m1/s1 |
| Total Energy | -1864.166581 |
| Entropy | 3.221868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1864.165637 |
| Standard InChI Key | InChIKey=BYKYMJJIRSDKIP-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)OCC(=O)O[C]2[CH][CH][C]3[C]([CH]2)OC(=C(C#N)[C@@H]3[C]4[CH][CH][CH][C](Cl)[CH]4)N |
| SMILES | N#CC1=C(N)O[C]2[C]([CH][CH][C]([CH]2)OC(=O)CO[C]2[CH][C]([CH][C]([CH]2)C)C)[C@H]1[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -1864.261697 |
| Thermal correction to Energy | 0.475087 |
| Thermal correction to Enthalpy | 0.476032 |
| Thermal correction to Gibbs energy | 0.379972 |
