| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccccc1[C@H]2C3=C(C[C@H](CC3=O)c4ccc(cc4)Cl)Nc5ccccc5N2 |
| Molar mass | 458.17611 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51303 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.528808 |
| InChI | InChI=1/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3/t19-,28+/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1793.614545 |
| Input SMILES | CC(Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)Cl)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3/t19-,28+/m1/s1 |
| Total Energy | -1793.58771 |
| Entropy | 2.963408D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1793.586766 |
| Standard InChI Key | InChIKey=ORNLUXKJFDLMNT-GDJIYFAZSA-N |
| Final Isomeric SMILES | CC(C)O[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3[CH][CH][CH][CH][C]3NC4=C2C(=O)C[C@@H](C4)[C]5[CH][CH][C](Cl)[CH][CH]5 |
| SMILES | CC(O[C]1[CH][CH][CH][CH][C]1[C@@H]1N[C]2[CH][CH][CH][CH][C]2NC2=C1C(=O)C[C@@H](C2)[C]1[CH][CH][C]([CH][CH]1)Cl)C |
| Gibbs energy | -1793.67512 |
| Thermal correction to Energy | 0.555642 |
| Thermal correction to Enthalpy | 0.556587 |
| Thermal correction to Gibbs energy | 0.468233 |
