| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](Cc1ccn(n1)c2ccc(cn2)O)C(=O)NC3=C(CC[C@H](C3)c4cc(c(c(c4)F)F)F)C(=O)[O-] |
| Molar mass | 499.15932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67303 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.476542 |
| InChI | InChI=1/C25H22F3N4O4/c1-13(8-16-6-7-32(31-16)22-5-3-17(33)12-29-22)24(34)30-21-11-14(2-4-18(21)25(35)36)15-9-19(26)23(28)20(27)10-15/h3,5-7,9-10,12-14,33H,2,4,8,11H2,1H3,(H,30,34)/t13-,14+/m0/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1774.630692 |
| Input SMILES | O=C([C@H](Cc1ccn(n1)c1ccc(cn1)O)C)NC1=C(CC[C@H](C1)c1cc(F)c(c(c1)F)F)C(=O)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C25H22F3N4O4/c1-13(8-16-6-7-32(31-16)22-5-3-17(33)12-29-22)24(34)30-21-11-14(2-4-18(21)25(35)36)15-9-19(26)23(28)20(27)10-15/h3,5-7,9-10,12-14,33H,2,4,8,11H2,1H3,(H,30,34)/t13-,14+/m0/s1 |
| Total Energy | -1774.600507 |
| Entropy | 3.354218D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1774.599563 |
| Standard InChI Key | InChIKey=QOSDXCUSMOZPBP-UONOGXRCSA-N |
| Final Isomeric SMILES | C[C@@H](C[C]1[N]N(C=C1)[C]2[CH][CH][C](O)[CH][N]2)C(=O)NC3=C(CC[C@H](C3)[C]4[CH][C](F)[C](F)[C](F)[CH]4)C([O])=O |
| SMILES | O=[C]([O])C1=C([NH][C](=O)[C@H](C[C]2[CH]=[CH][N@@]([N]2)[C]2[CH][CH][C]([CH][N]2)O)C)C[C@@H](CC1)[C]1[CH][C]([C]([C]([CH]1)F)F)F |
| Gibbs energy | -1774.699569 |
| Thermal correction to Energy | 0.506726 |
| Thermal correction to Enthalpy | 0.507671 |
| Thermal correction to Gibbs energy | 0.407664 |
