| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1COc2ccc(cc2Br)Cl)[C@H]3C(=C(OC4=C3C(=O)CCC4)N)C#N |
| Molar mass | 514.0295 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89045 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.428024 |
| InChI | InChI=1/C24H20BrClN2O4/c1-30-19-7-5-13(9-14(19)12-31-20-8-6-15(26)10-17(20)25)22-16(11-27)24(28)32-21-4-2-3-18(29)23(21)22/h5-10,22H,2-4,12,28H2,1H3/t22-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4357.749613 |
| Input SMILES | N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)COc1ccc(cc1Br)Cl)OC)C(=O)CCC2 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C24H20BrClN2O4/c1-30-19-7-5-13(9-14(19)12-31-20-8-6-15(26)10-17(20)25)22-16(11-27)24(28)32-21-4-2-3-18(29)23(21)22/h5-10,22H,2-4,12,28H2,1H3/t22-/m0/s1 |
| Total Energy | -4357.721979 |
| Entropy | 3.081335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4357.721035 |
| Standard InChI Key | InChIKey=FWQIACLTQIKGGT-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1CO[C]2[CH][CH][C](Cl)[CH][C]2Br)[C@H]3C(=C(N)OC4=C3C(=O)CCC4)C#N |
| SMILES | N#CC1=C(N)OC2=C([C@H]1[C]1[CH][CH][C]([C]([CH]1)CO[C]1[CH][CH][C]([CH][C]1Br)Cl)OC)C(=O)CCC2 |
| Gibbs energy | -4357.812905 |
| Thermal correction to Energy | 0.455658 |
| Thermal correction to Enthalpy | 0.456602 |
| Thermal correction to Gibbs energy | 0.364733 |
