| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)n(c(c2C[NH2+]Cc3ccccc3OC)C(=O)[O-])Cc4ccc(cc4Cl)F |
| Molar mass | 466.14595 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34051 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.488943 |
| InChI | InChI=1/C26H24ClFN2O3/c1-16-7-10-20-21(14-29-13-17-5-3-4-6-24(17)33-2)25(26(31)32)30(23(20)11-16)15-18-8-9-19(28)12-22(18)27/h3-12H,13-15,29H2,1-2H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1890.459172 |
| Input SMILES | COc1ccccc1C[NH2+]Cc1c(C(=O)[O-])n(c2c1ccc(c2)C)Cc1ccc(cc1Cl)F |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H24ClFN2O3/c1-16-7-10-20-21(14-29-13-17-5-3-4-6-24(17)33-2)25(26(31)32)30(23(20)11-16)15-18-8-9-19(28)12-22(18)27/h3-12H,13-15,29H2,1-2H3 |
| Total Energy | -1890.431446 |
| Entropy | 3.062586D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1890.430501 |
| Standard InChI Key | InChIKey=LEEWLXIOHRJVKO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C[NH2]C[C]2[C]3[CH][CH][C](C)[CH][C]3N(C[C]4[CH][CH][C](F)[CH][C]4Cl)[C]2C([O])=O |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C[NH2]C[C]1[C]([C]([O])=O)N([C]2[C]1[CH][CH][C]([CH]2)C)C[C]1[CH][CH][C]([CH][C]1Cl)F |
| Gibbs energy | -1890.521812 |
| Thermal correction to Energy | 0.516669 |
| Thermal correction to Enthalpy | 0.517613 |
| Thermal correction to Gibbs energy | 0.426303 |
