| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)n(c(c2C[NH2+]C3CCCCCCC3)C(=O)[O-])Cc4ccccc4F |
| Molar mass | 438.23187 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41535 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.575646 |
| InChI | InChI=1/C26H31FN2O3/c1-32-20-13-14-21-22(16-28-19-10-5-3-2-4-6-11-19)25(26(30)31)29(24(21)15-20)17-18-9-7-8-12-23(18)27/h7-9,12-15,19H,2-6,10-11,16-17,28H2,1H3 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1434.952893 |
| Input SMILES | COc1ccc2c(c1)n(Cc1ccccc1F)c(c2C[NH2+]C1CCCCCCC1)C(=O)[O-] |
| Number of orbitals | 542 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H31FN2O3/c1-32-20-13-14-21-22(16-28-19-10-5-3-2-4-6-11-19)25(26(30)31)29(24(21)15-20)17-18-9-7-8-12-23(18)27/h7-9,12-15,19H,2-6,10-11,16-17,28H2,1H3 |
| Total Energy | -1434.925757 |
| Entropy | 2.976958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1434.924813 |
| Standard InChI Key | InChIKey=FXRABABLCLCYPV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N(C[C]3[CH][CH][CH][CH][C]3F)C(=C2C[NH2]C4CCCCCCC4)C([O])=O |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N(C[C]1[CH][CH][CH][CH][C]1F)C(=[C]2C[NH2]C1CCCCCCC1)[C]([O])=O |
| Gibbs energy | -1435.013571 |
| Thermal correction to Energy | 0.602782 |
| Thermal correction to Enthalpy | 0.603726 |
| Thermal correction to Gibbs energy | 0.514968 |
