| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)NC(=O)c2cccc3c2N[C@H]([C@H]4[C@H]3C=CC4)c5ccccc5O |
| Molar mass | 382.16813 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40773 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.447476 |
| InChI | InChI=1/C25H22N2O2/c28-22-15-5-4-10-20(22)23-18-12-6-11-17(18)19-13-7-14-21(24(19)27-23)25(29)26-16-8-2-1-3-9-16/h1-11,13-15,17-18,23,27-28H,12H2,(H,26,29)/t17-,18-,23-/m1/s1/f/h26H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1217.699471 |
| Input SMILES | O=C(c1cccc2c1N[C@H]([C@H]1[C@H]2C=CC1)c1ccccc1O)Nc1ccccc1 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C25H22N2O2/c28-22-15-5-4-10-20(22)23-18-12-6-11-17(18)19-13-7-14-21(24(19)27-23)25(29)26-16-8-2-1-3-9-16/h1-11,13-15,17-18,23,27-28H,12H2,(H,26,29)/t17-,18-,23-/m1/s1 |
| Total Energy | -1217.677605 |
| Entropy | 2.581184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1217.676661 |
| Standard InChI Key | InChIKey=MILYVXDTKVJQEB-PMAPCBKXSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3[C]([CH][CH][CH][C]3C(=O)N[C]4[CH][CH][CH][CH][CH]4)[C@@H]5C=CC[C@@H]25 |
| SMILES | O=C([C]1[CH][CH][CH][C]2[C]1N[C@H]([C@H]1[C@H]2C=CC1)[C]1[CH][CH][CH][CH][C]1O)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1217.753619 |
| Thermal correction to Energy | 0.469341 |
| Thermal correction to Enthalpy | 0.470286 |
| Thermal correction to Gibbs energy | 0.393327 |
