| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1nc2ccccc2c(=O)n1c3ccc(cc3C)Cl)N(CC)C(=O)CC(C)(C)C |
| Molar mass | 453.21831 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17563 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.577148 |
| InChI | InChI=1/C26H32ClN3O2/c1-7-21(29(8-2)23(31)16-26(4,5)6)24-28-20-12-10-9-11-19(20)25(32)30(24)22-14-13-18(27)15-17(22)3/h9-15,21H,7-8,16H2,1-6H3/t21-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1775.241443 |
| Input SMILES | CC[C@@H](c1nc2ccccc2c(=O)n1c1ccc(cc1C)Cl)N(C(=O)CC(C)(C)C)CC |
| Number of orbitals | 548 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C26H32ClN3O2/c1-7-21(29(8-2)23(31)16-26(4,5)6)24-28-20-12-10-9-11-19(20)25(32)30(24)22-14-13-18(27)15-17(22)3/h9-15,21H,7-8,16H2,1-6H3/t21-/m0/s1 |
| Total Energy | -1775.211394 |
| Entropy | 3.126681D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1775.210449 |
| Standard InChI Key | InChIKey=CSMGFVLFITWCKL-NRFANRHFSA-N |
| Final Isomeric SMILES | CC[C@H](N(CC)C(=O)CC(C)(C)C)C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]3[CH][CH][C](Cl)[CH][C]3C |
| SMILES | CCN([C@H](C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][CH][C]([CH][C]1C)Cl)CC)C(=O)CC(C)(C)C |
| Gibbs energy | -1775.303671 |
| Thermal correction to Energy | 0.607197 |
| Thermal correction to Enthalpy | 0.608141 |
| Thermal correction to Gibbs energy | 0.51492 |
