| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc2cc(NC(=O)C1CC1)c(Cl)cc2C(=O)N[C@H]5CCN(C3C4CCCC3CCC4)C5 |
| Molar mass | 459.22887 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42107 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.610807 |
| InChI | InChI=1/C25H34ClN3O3/c1-32-22-13-21(28-24(30)17-8-9-17)20(26)12-19(22)25(31)27-18-10-11-29(14-18)23-15-4-2-5-16(23)7-3-6-15/h12-13,15-18,23H,2-11,14H2,1H3,(H,27,31)(H,28,30)/t15-,16+,18-,23-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1813.304753 |
| Input SMILES | COc1cc(NC(=O)C2CC2)c(cc1C(=O)N[C@H]1CCN(C1)C1C2CCCC1CCC2)Cl |
| Number of orbitals | 552 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H34ClN3O3/c1-32-22-13-21(28-24(30)17-8-9-17)20(26)12-19(22)25(31)27-18-10-11-29(14-18)23-15-4-2-5-16(23)7-3-6-15/h12-13,15-18,23H,2-11,14H2,1H3,(H,27,31)(H,28,30)/t15-,16+,18-,23-/m0/s1 |
| Total Energy | -1813.27609 |
| Entropy | 3.166963D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1813.275146 |
| Standard InChI Key | InChIKey=QRFPXARGJKLHNN-FIEAQMJYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](NC(=O)C2CC2)[C](Cl)[CH][C]1C(=O)N[C@H]3CCN(C3)C4C5CCCC4CCC5 |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1C(=O)N[C@H]1CC[N@](C1)[C@@H]1[C@@H]2CCC[C@H]1CCC2)Cl)NC(=O)C1CC1 |
| Gibbs energy | -1813.369569 |
| Thermal correction to Energy | 0.63947 |
| Thermal correction to Enthalpy | 0.640414 |
| Thermal correction to Gibbs energy | 0.54599 |
