| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[NH+](C1)Cc2ccc(cc2)CNC(=O)CNC(=O)C34CC5CC(C3)CC(C5)C4 |
| Molar mass | 438.31205 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96393 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.695083 |
| InChI | InChI=1/C27H40N3O2/c1-19-3-2-8-30(17-19)18-21-6-4-20(5-7-21)15-28-25(31)16-29-26(32)27-12-22-9-23(13-27)11-24(10-22)14-27/h4-7,19,22-24,30H,2-3,8-18H2,1H3,(H,28,31)(H,29,32)/t19-,22-,23+,24-,27-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1358.003708 |
| Input SMILES | C[C@@H]1CCC[NH+](C1)Cc1ccc(cc1)CNC(=O)CNC(=O)C12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 560 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C27H40N3O2/c1-19-3-2-8-30(17-19)18-21-6-4-20(5-7-21)15-28-25(31)16-29-26(32)27-12-22-9-23(13-27)11-24(10-22)14-27/h4-7,19,22-24,30H,2-3,8-18H2,1H3,(H,28,31)(H,29,32)/t19-,22-,23+,24-,27-/m1/s1 |
| Total Energy | -1357.976022 |
| Entropy | 3.123763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1357.975077 |
| Standard InChI Key | InChIKey=KHEXEPZIHWDHQP-GNAGPYCMSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[NH](C[C]2[CH][CH][C]([CH][CH]2)CNC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)C1 |
| SMILES | C[C@@H]1CCC[NH](C1)C[C]1[CH][CH][C]([CH][CH]1)CNC(=O)CNC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1358.068212 |
| Thermal correction to Energy | 0.722769 |
| Thermal correction to Enthalpy | 0.723713 |
| Thermal correction to Gibbs energy | 0.630579 |
