| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CNC(=O)[C@H](NC(=O)c3ccc(c2cccc(CNC(=O)c1ccnc(Cl)c1)c2)o3)C4CCCCC4 |
| Molar mass | 508.18773 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43739 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.569333 |
| InChI | InChI=1/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1/f/h29,31-32H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2015.555436 |
| Input SMILES | CNC(=O)[C@@H](C1CCCCC1)NC(=O)c1ccc(o1)c1cccc(c1)CNC(=O)c1ccnc(c1)Cl |
| Number of orbitals | 602 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H29ClN4O4/c1-29-27(35)24(18-7-3-2-4-8-18)32-26(34)22-11-10-21(36-22)19-9-5-6-17(14-19)16-31-25(33)20-12-13-30-23(28)15-20/h5-6,9-15,18,24H,2-4,7-8,16H2,1H3,(H,29,35)(H,31,33)(H,32,34)/t24-/m1/s1 |
| Total Energy | -2015.523725 |
| Entropy | 3.417843D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2015.52278 |
| Standard InChI Key | InChIKey=YBMWZGDSDMFQPD-XMMPIXPASA-N |
| Final Isomeric SMILES | CNC(=O)[C@H](NC(=O)c1oc(cc1)[C]2[CH][CH][CH][C]([CH]2)CNC(=O)[C]3[CH][CH][N][C](Cl)[CH]3)C4CCCCC4 |
| SMILES | CNC(=O)[C@@H](C1CCCCC1)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)CNC(=O)[C]1[CH][CH][N][C]([CH]1)Cl |
| Gibbs energy | -2015.624683 |
| Thermal correction to Energy | 0.601045 |
| Thermal correction to Enthalpy | 0.601989 |
| Thermal correction to Gibbs energy | 0.500087 |
