| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCOc1ccc2c(c1)[C@@H]3C=CC[C@@H]3[C@@H](N2)c4c5ccccc5ccc4OC |
| Molar mass | 427.25113 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48581 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.599478 |
| InChI | InChI=1/C29H33NO2/c1-3-4-5-8-18-32-21-15-16-26-25(19-21)23-12-9-13-24(23)29(30-26)28-22-11-7-6-10-20(22)14-17-27(28)31-2/h6-7,9-12,14-17,19,23-24,29-30H,3-5,8,13,18H2,1-2H3/t23-,24+,29-/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1320.930885 |
| Input SMILES | CCCCCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](N2)c1c(OC)ccc2c1cccc2 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C29H33NO2/c1-3-4-5-8-18-32-21-15-16-26-25(19-21)23-12-9-13-24(23)29(30-26)28-22-11-7-6-10-20(22)14-17-27(28)31-2/h6-7,9-12,14-17,19,23-24,29-30H,3-5,8,13,18H2,1-2H3/t23-,24+,29-/m1/s1 |
| Total Energy | -1320.903401 |
| Entropy | 2.995271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1320.902456 |
| Standard InChI Key | InChIKey=XZYQKRPKGSPQFE-UAABGXCFSA-N |
| Final Isomeric SMILES | CCCCCCO[C]1[CH][CH][C]2N[C@@H]([C]3[C]([CH][CH][C]4C=CC=C[C]34)OC)[C@H]5CC=C[C@H]5[C]2[CH]1 |
| SMILES | CCCCCCO[C]1[CH][CH][C]2[C]([CH]1)[C@@H]1C=CC[C@@H]1[C@@H](N2)[C]1[C]([CH][CH][C]2[C]1[CH]=[CH][CH]=[CH]2)OC |
| Gibbs energy | -1320.99176 |
| Thermal correction to Energy | 0.626963 |
| Thermal correction to Enthalpy | 0.627907 |
| Thermal correction to Gibbs energy | 0.538604 |
