| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](c1ccccc1)NC(=O)c2cccc(c2)N3C(=O)[C@H]4CC=CC[C@@H]4C(=O)N3 |
| Molar mass | 431.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66815 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.547869 |
| InChI | InChI=1/C26H29N3O3/c1-17(2)15-23(18-9-4-3-5-10-18)27-24(30)19-11-8-12-20(16-19)29-26(32)22-14-7-6-13-21(22)25(31)28-29/h3-12,16-17,21-23H,13-15H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-,23+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1388.868339 |
| Input SMILES | CC(C[C@H](c1ccccc1)NC(=O)c1cccc(c1)N1NC(=O)[C@@H]2[C@@H](C1=O)CC=CC2)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29N3O3/c1-17(2)15-23(18-9-4-3-5-10-18)27-24(30)19-11-8-12-20(16-19)29-26(32)22-14-7-6-13-21(22)25(31)28-29/h3-12,16-17,21-23H,13-15H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-,23+/m0/s1 |
| Total Energy | -1388.840717 |
| Entropy | 3.115915D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1388.839772 |
| Standard InChI Key | InChIKey=MOLPDFJZDMVUSP-RJGXRXQPSA-N |
| Final Isomeric SMILES | CC(C)C[C@@H](NC(=O)[C]1[CH][CH][CH][C]([CH]1)N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC(C[C@H]([C]1[CH][CH][CH][CH][CH]1)NC(=O)[C]1[CH][CH][CH][C]([CH]1)N1NC(=O)[C@@H]2[C@@H](C1=O)CC=CC2)C |
| Gibbs energy | -1388.932673 |
| Thermal correction to Energy | 0.575491 |
| Thermal correction to Enthalpy | 0.576435 |
| Thermal correction to Gibbs energy | 0.483535 |
