| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COc1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@@H](N2)c4cccc5c4cccc5 |
| Molar mass | 369.20926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95031 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.503045 |
| InChI | InChI=1/C26H27NO/c1-17(2)16-28-19-13-14-25-24(15-19)21-10-6-12-23(21)26(27-25)22-11-5-8-18-7-3-4-9-20(18)22/h3-11,13-15,17,21,23,26-27H,12,16H2,1-2H3/t21-,23-,26-/m0/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1129.089341 |
| Input SMILES | CC(COc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](N2)c1cccc2c1cccc2)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C26H27NO/c1-17(2)16-28-19-13-14-25-24(15-19)21-10-6-12-23(21)26(27-25)22-11-5-8-18-7-3-4-9-20(18)22/h3-11,13-15,17,21,23,26-27H,12,16H2,1-2H3/t21-,23-,26-/m0/s1 |
| Total Energy | -1129.067199 |
| Entropy | 2.557136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1129.066255 |
| Standard InChI Key | InChIKey=GLNFPTIEDZEMTK-KJOQGJGQSA-N |
| Final Isomeric SMILES | CC(C)CO[C]1[CH][CH][C]2N[C@H]([C@H]3CC=C[C@@H]3[C]2[CH]1)C4=CC=C[C]5C=CC=C[C]45 |
| SMILES | CC(CO[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@@H](N2)[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)C |
| Gibbs energy | -1129.142496 |
| Thermal correction to Energy | 0.525186 |
| Thermal correction to Enthalpy | 0.52613 |
| Thermal correction to Gibbs energy | 0.449889 |
