| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1Cl)C(=O)N[C@]3(N2)CCC(=O)N(CC3)CC(=O)NC4CCCC4 |
| Molar mass | 404.16152 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34733 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.474976 |
| InChI | InChI=1/C20H25ClN4O3/c21-13-5-6-16-15(11-13)19(28)24-20(23-16)8-7-18(27)25(10-9-20)12-17(26)22-14-3-1-2-4-14/h5-6,11,14,23H,1-4,7-10,12H2,(H,22,26)(H,24,28)/t20-/m1/s1/f/h22,24H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1673.384374 |
| Input SMILES | O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1c(N2)ccc(c1)Cl)NC1CCCC1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C20H25ClN4O3/c21-13-5-6-16-15(11-13)19(28)24-20(23-16)8-7-18(27)25(10-9-20)12-17(26)22-14-3-1-2-4-14/h5-6,11,14,23H,1-4,7-10,12H2,(H,22,26)(H,24,28)/t20-/m1/s1 |
| Total Energy | -1673.360468 |
| Entropy | 2.794801D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1673.359524 |
| Standard InChI Key | InChIKey=UIZHJUHYQIEOJE-HXUWFJFHSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]2N[C@@]3(CCN(CC(=O)NC4CCCC4)C(=O)CC3)NC(=O)[C]2[CH]1 |
| SMILES | O=C(CN1CC[C@@]2(CCC1=O)NC(=O)[C]1[C]([CH][CH][C]([CH]1)Cl)N2)NC1CCCC1 |
| Gibbs energy | -1673.442851 |
| Thermal correction to Energy | 0.498882 |
| Thermal correction to Enthalpy | 0.499826 |
| Thermal correction to Gibbs energy | 0.4165 |
