| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1C[C@@H]([C@@H]([C@@]12c3cccc(c3NC2=O)C(F)(F)F)C(=O)c4ccncc4)c5cccc(c5)[N+](=O)[O-] |
| Molar mass | 497.14367 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81372 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.460505 |
| InChI | InChI=1/C25H22F3N4O4/c1-31-13-17(15-4-2-5-16(12-15)32(35)36)20(22(33)14-8-10-29-11-9-14)24(31)18-6-3-7-19(25(26,27)28)21(18)30-23(24)34/h2-12,17,20,31,35-36H,13H2,1H3,(H,30,34)/t17-,20-,24-/m1/s1/f/h30H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1773.146768 |
| Input SMILES | [O-][N+](=O)c1cccc(c1)[C@H]1C[NH+]([C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1C(F)(F)F)C |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C25H22F3N4O4/c1-31-13-17(15-4-2-5-16(12-15)32(35)36)20(22(33)14-8-10-29-11-9-14)24(31)18-6-3-7-19(25(26,27)28)21(18)30-23(24)34/h2-12,17,20,31,35-36H,13H2,1H3,(H,30,34)/t17-,20-,24-/m1/s1 |
| Total Energy | -1773.11905 |
| Entropy | 3.073118D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1773.118106 |
| Standard InChI Key | InChIKey=XCWGZCSFRILZBJ-WSCWJOSJSA-N |
| Final Isomeric SMILES | C[NH]1C[C@@H]([C@H](C(=O)c2ccncc2)[C@]13C(=O)Nc4c(cccc34)C(F)(F)F)c5cccc(c5)N(O)O |
| SMILES | ON(c1cccc(c1)[C@H]1C[NH]([C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1C(F)(F)F)C)O |
| Gibbs energy | -1773.209731 |
| Thermal correction to Energy | 0.488223 |
| Thermal correction to Enthalpy | 0.489167 |
| Thermal correction to Gibbs energy | 0.397543 |
