| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)/[NH+]=c/1\ccc-2c(cc(oc2c1)c3ccccc3OC)O)Oc4c(c(c(c(c4F)F)F)F)F |
| Molar mass | 510.13399 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.02131 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.460135 |
| InChI | InChI=1/C25H21F5NO5/c1-11(35-24-22(29)20(27)19(26)21(28)23(24)30)25(33)31-12-7-8-13-15(32)10-18(36-17(13)9-12)14-5-3-4-6-16(14)34-2/h3-6,10-11,17,32H,7-9H2,1-2H3,(H,31,33)/t11-,17-/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1884.092025 |
| Input SMILES | COc1ccccc1c1cc(O)c2-c(o1)c/c(=[NH+]/C(=O)[C@@H](Oc1c(F)c(F)c(c(c1F)F)F)C)/cc2 |
| Number of orbitals | 582 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C25H21F5NO5/c1-11(35-24-22(29)20(27)19(26)21(28)23(24)30)25(33)31-12-7-8-13-15(32)10-18(36-17(13)9-12)14-5-3-4-6-16(14)34-2/h3-6,10-11,17,32H,7-9H2,1-2H3,(H,31,33)/t11-,17-/m0/s1 |
| Total Energy | -1884.061035 |
| Entropy | 3.362603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1884.060091 |
| Standard InChI Key | InChIKey=QWCNLXXQHDDOJE-GTNSWQLSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C2=CC(=C3CC[C](C[C@@H]3O2)NC(=O)[C@H](C)O[C]4[C](F)[C](F)[C](F)[C](F)[C]4F)O |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C1=CC(=C2[C@@H](O1)C[C]([NH]C(=O)[C@@H](O[C]1[C]([C]([C]([C]([C]1F)F)F)F)F)C)CC2)O |
| Gibbs energy | -1884.160347 |
| Thermal correction to Energy | 0.491125 |
| Thermal correction to Enthalpy | 0.492069 |
| Thermal correction to Gibbs energy | 0.391813 |
