| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1F)CNC(=O)C[NH+]2CCC[C@@H]2c3ccc4c(c3)OCCO4 |
| Molar mass | 385.19275 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7876 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.489997 |
| InChI | InChI=1/C22H26FN2O3/c1-15-11-16(4-6-18(15)23)13-24-22(26)14-25-8-2-3-19(25)17-5-7-20-21(12-17)28-10-9-27-20/h4-7,11-12,19,25H,2-3,8-10,13-14H2,1H3,(H,24,26)/t19-/m1/s1/f/h24H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1280.496831 |
| Input SMILES | O=C(C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)NCc1ccc(c(c1)C)F |
| Number of orbitals | 472 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C22H26FN2O3/c1-15-11-16(4-6-18(15)23)13-24-22(26)14-25-8-2-3-19(25)17-5-7-20-21(12-17)28-10-9-27-20/h4-7,11-12,19,25H,2-3,8-10,13-14H2,1H3,(H,24,26)/t19-/m1/s1 |
| Total Energy | -1280.472717 |
| Entropy | 2.874560D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1280.471773 |
| Standard InChI Key | InChIKey=RGMMAWVZCKTTOU-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1F)CNC(=O)C[NH]2CCC[C@@H]2[C]3[CH][CH][C]4OCCO[C]4[CH]3 |
| SMILES | O=[C]([NH]C[C]1[CH][CH][C]([C]([CH]1)C)F)C[NH]1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCO2 |
| Gibbs energy | -1280.557478 |
| Thermal correction to Energy | 0.51411 |
| Thermal correction to Enthalpy | 0.515054 |
| Thermal correction to Gibbs energy | 0.42935 |
