| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@@H]1c2ccco2)C[NH+](C)Cc3ccccc3OC(F)(F)F |
| Molar mass | 454.15898 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20473 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.470561 |
| InChI | InChI=1/C21H23F3N3O5/c1-3-30-19(28)17-14(25-20(29)26-18(17)16-9-6-10-31-16)12-27(2)11-13-7-4-5-8-15(13)32-21(22,23)24/h4-10,18,27H,3,11-12H2,1-2H3,(H2,25,26,29)/t18-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1643.969868 |
| Input SMILES | CCOC(=O)C1=C(C[NH+](Cc2ccccc2OC(F)(F)F)C)NC(=O)N[C@@H]1c1ccco1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C21H23F3N3O5/c1-3-30-19(28)17-14(25-20(29)26-18(17)16-9-6-10-31-16)12-27(2)11-13-7-4-5-8-15(13)32-21(22,23)24/h4-10,18,27H,3,11-12H2,1-2H3,(H2,25,26,29)/t18-/m1/s1 |
| Total Energy | -1643.942023 |
| Entropy | 3.088479D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1643.941078 |
| Standard InChI Key | InChIKey=JQUZADHPVJZOHX-GOSISDBHSA-N |
| Final Isomeric SMILES | CCO[C]([O])C1=C(C[NH](C)C[C]2[CH][CH][CH][CH][C]2OC(F)(F)F)NC(=O)N[C@@H]1c3occc3 |
| SMILES | CCO[C]([O])C1=C(C[NH](C[C]2[CH][CH][CH][CH][C]2OC(F)(F)F)C)NC(=O)N[C@@H]1C1=[CH][CH]=CO1 |
| Gibbs energy | -1644.033161 |
| Thermal correction to Energy | 0.498406 |
| Thermal correction to Enthalpy | 0.49935 |
| Thermal correction to Gibbs energy | 0.407268 |
