| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2CC3=C([C@H](N(c4ccccc4N3)C(=O)C)c5ccc(cc5)C)C(=O)C2 |
| Molar mass | 436.21508 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1359 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.541828 |
| InChI | InChI=1/C29H28N2O2/c1-18-8-12-21(13-9-18)23-16-25-28(27(33)17-23)29(22-14-10-19(2)11-15-22)31(20(3)32)26-7-5-4-6-24(26)30-25/h4-15,23,29-30H,16-17H2,1-3H3/t23-,29-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1372.60436 |
| Input SMILES | Cc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]2c1ccc(cc1)C)C(=O)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C29H28N2O2/c1-18-8-12-21(13-9-18)23-16-25-28(27(33)17-23)29(22-14-10-19(2)11-15-22)31(20(3)32)26-7-5-4-6-24(26)30-25/h4-15,23,29-30H,16-17H2,1-3H3/t23-,29-/m1/s1 |
| Total Energy | -1372.576649 |
| Entropy | 3.058561D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1372.575705 |
| Standard InChI Key | InChIKey=BLSOHRQWVXXHHO-RNWIMVQKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N([C@@H]3[C]5[CH][CH][C](C)[CH][CH]5)C(C)=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N([C@@H]2[C]1[CH][CH][C]([CH][CH]1)C)C(=O)C |
| Gibbs energy | -1372.666896 |
| Thermal correction to Energy | 0.569539 |
| Thermal correction to Enthalpy | 0.570483 |
| Thermal correction to Gibbs energy | 0.479292 |
