| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)NC(=O)[C@H](c2ccccc2)N3CCc4c3cccc4 |
| Molar mass | 370.20451 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02297 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.48838 |
| InChI | InChI=1/C25H26N2O/c1-18(2)19-12-14-22(15-13-19)26-25(28)24(21-9-4-3-5-10-21)27-17-16-20-8-6-7-11-23(20)27/h3-15,18,24H,16-17H2,1-2H3,(H,26,28)/t24-/m0/s1/f/h26H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1145.142597 |
| Input SMILES | O=C([C@@H](N1CCc2c1cccc2)c1ccccc1)Nc1ccc(cc1)C(C)C |
| Number of orbitals | 472 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C25H26N2O/c1-18(2)19-12-14-22(15-13-19)26-25(28)24(21-9-4-3-5-10-21)27-17-16-20-8-6-7-11-23(20)27/h3-15,18,24H,16-17H2,1-2H3,(H,26,28)/t24-/m0/s1 |
| Total Energy | -1145.119419 |
| Entropy | 2.716418D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1145.118474 |
| Standard InChI Key | InChIKey=PTMMVDCKMHYHDW-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]([C]2[CH][CH][CH][CH][CH]2)N3CC[C]4[CH][CH][CH][CH][C]34 |
| SMILES | O=C([C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][CH][CH][CH]1)N[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1145.199464 |
| Thermal correction to Energy | 0.511559 |
| Thermal correction to Enthalpy | 0.512503 |
| Thermal correction to Gibbs energy | 0.431513 |
