| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3F)F)c4cccc(c4)C(=O)[O-])[O-] |
| Molar mass | 493.09731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16527 |
| Number of basis functions | 574 |
| Zero Point Vibrational Energy | 0.411054 |
| InChI | InChI=1/C26H17F2NO7/c1-35-16-7-9-18(20(12-16)36-2)23(30)21-22(17-8-6-14(27)11-19(17)28)29(25(32)24(21)31)15-5-3-4-13(10-15)26(33)34/h3-12,22H,1-2H3/t22-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1771.402784 |
| Input SMILES | COc1ccc(c(c1)OC)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1F)F)c1cccc(c1)C(=O)[O-] |
| Number of orbitals | 574 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C26H17F2NO7/c1-35-16-7-9-18(20(12-16)36-2)23(30)21-22(17-8-6-14(27)11-19(17)28)29(25(32)24(21)31)15-5-3-4-13(10-15)26(33)34/h3-12,22H,1-2H3/t22-/m0/s1 |
| Total Energy | -1771.37328 |
| Entropy | 3.221600D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1771.372336 |
| Standard InChI Key | InChIKey=QLYCVACWOUUNFI-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)C(=O)[C]2[C@H]([C]3[CH][CH][C](F)[CH][C]3F)N([C]4[CH][CH][CH][C]([CH]4)C([O])=O)C(=O)C2=O |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][C]1F)F)[C]1[CH][CH][CH][C]([CH]1)[C]([O])=O)=O |
| Gibbs energy | -1771.468388 |
| Thermal correction to Energy | 0.440558 |
| Thermal correction to Enthalpy | 0.441502 |
| Thermal correction to Gibbs energy | 0.34545 |
