| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](c2ccc(cc2)OC)NC(=O)N3CCC[C@H](C3)NC(=O)C |
| Molar mass | 395.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80257 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.528015 |
| InChI | InChI=1/C23H29N3O3/c1-16-6-8-18(9-7-16)22(19-10-12-21(29-3)13-11-19)25-23(28)26-14-4-5-20(15-26)24-17(2)27/h6-13,20,22H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28)/t20-,22-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1275.310758 |
| Input SMILES | COc1ccc(cc1)[C@@H](c1ccc(cc1)C)NC(=O)N1CCC[C@H](C1)NC(=O)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C23H29N3O3/c1-16-6-8-18(9-7-16)22(19-10-12-21(29-3)13-11-19)25-23(28)26-14-4-5-20(15-26)24-17(2)27/h6-13,20,22H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28)/t20-,22-/m1/s1 |
| Total Energy | -1275.28325 |
| Entropy | 3.143116D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1275.282305 |
| Standard InChI Key | InChIKey=MFKCOFFLQJCLAH-IFMALSPDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H](NC(=O)N2CCC[C@H](C2)NC(C)=O)[C]3[CH][CH][C](C)[CH][CH]3 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)NC(=O)N1CCC[C@H](C1)NC(=O)C |
| Gibbs energy | -1275.376017 |
| Thermal correction to Energy | 0.555524 |
| Thermal correction to Enthalpy | 0.556468 |
| Thermal correction to Gibbs energy | 0.462756 |
