| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN([C@H](c1ccc(cc1)N(C)C)C(=O)NC(C)(C)CC(C)(C)C)C(=O)[C@H](c2ccccc2)OC |
| Molar mass | 495.34609 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47794 |
| Number of basis functions | 630 |
| Zero Point Vibrational Energy | 0.763388 |
| InChI | InChI=1/C30H45N3O3/c1-10-20-33(28(35)26(36-9)23-14-12-11-13-15-23)25(22-16-18-24(19-17-22)32(7)8)27(34)31-30(5,6)21-29(2,3)4/h11-19,25-26H,10,20-21H2,1-9H3,(H,31,34)/t25-,26+/m1/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1549.417358 |
| Input SMILES | CCCN([C@@H](C(=O)NC(CC(C)(C)C)(C)C)c1ccc(cc1)N(C)C)C(=O)[C@H](c1ccccc1)OC |
| Number of orbitals | 630 |
| Number of virtual orbitals | 495 |
| Standard InChI | InChI=1S/C30H45N3O3/c1-10-20-33(28(35)26(36-9)23-14-12-11-13-15-23)25(22-16-18-24(19-17-22)32(7)8)27(34)31-30(5,6)21-29(2,3)4/h11-19,25-26H,10,20-21H2,1-9H3,(H,31,34)/t25-,26+/m1/s1 |
| Total Energy | -1549.380465 |
| Entropy | 3.710750D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1549.379521 |
| Standard InChI Key | InChIKey=XURURBDPSIAOFI-FTJBHMTQSA-N |
| Final Isomeric SMILES | CCCN([C@H]([C]1[CH][CH][C]([CH][CH]1)N(C)C)C(=O)NC(C)(C)CC(C)(C)C)C(=O)[C@@H](OC)[C]2[CH][CH][CH][CH][CH]2 |
| SMILES | CCCN(C(=O)[C@H]([C]1[CH][CH][CH][CH][CH]1)OC)[C@H]([C]1[CH][CH][C]([CH][CH]1)N(C)C)[C]([NH]C(CC(C)(C)C)(C)C)=O |
| Gibbs energy | -1549.490157 |
| Thermal correction to Energy | 0.800281 |
| Thermal correction to Enthalpy | 0.801225 |
| Thermal correction to Gibbs energy | 0.690589 |
