| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC(=O)[C@@]5(Cc4ccc(OCc2cc(c1ccccc1)nc3ccccc23)c(F)c4)C[C@@H]5C(=O)NO |
| Molar mass | 485.17508 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07466 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.508388 |
| InChI | InChI=1/C28H28FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,20-21,23-24,31,35H,14-16H2,(H2,30,34)(H,32,33)/t20-,21+,23+,24-,28-/m0/s1/f/h32H,30H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1635.962511 |
| Input SMILES | ONC(=O)[C@H]1C[C@]1(Cc1ccc(c(c1)F)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)N |
| Number of orbitals | 588 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C28H28FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,20-21,23-24,31,35H,14-16H2,(H2,30,34)(H,32,33)/t20-,21+,23+,24-,28-/m0/s1 |
| Total Energy | -1635.932998 |
| Entropy | 3.252859D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1635.932054 |
| Standard InChI Key | InChIKey=APJMNLUACIJOBO-MMCIPDRPSA-N |
| Final Isomeric SMILES | NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCC3=C[C@H](N[C@@H]4C=CC=C[C@@H]34)c5ccccc5)c(F)c2 |
| SMILES | ONC(=O)[C@H]1C[C@]1(Cc1ccc(c(c1)F)OCC1=C[C@H](N[C@H]2[C@H]1C=CC=C2)c1ccccc1)C(=O)N |
| Gibbs energy | -1636.029038 |
| Thermal correction to Energy | 0.537901 |
| Thermal correction to Enthalpy | 0.538845 |
| Thermal correction to Gibbs energy | 0.441861 |
