| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C[NH2+]Cc1c2ccccc2n(c1C(=O)[O-])Cc3ccc(cc3Cl)F)c4ccccc4 |
| Molar mass | 450.15103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81072 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.483731 |
| InChI | InChI=1/C26H24ClFN2O2/c1-17(18-7-3-2-4-8-18)14-29-15-22-21-9-5-6-10-24(21)30(25(22)26(31)32)16-19-11-12-20(28)13-23(19)27/h2-13,17H,14-16,29H2,1H3/t17-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1815.612956 |
| Input SMILES | Fc1ccc(c(c1)Cl)Cn1c(C(=O)[O-])c(c2c1cccc2)C[NH2+]C[C@@H](c1ccccc1)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C26H24ClFN2O2/c1-17(18-7-3-2-4-8-18)14-29-15-22-21-9-5-6-10-24(21)30(25(22)26(31)32)16-19-11-12-20(28)13-23(19)27/h2-13,17H,14-16,29H2,1H3/t17-/m0/s1 |
| Total Energy | -1815.58676 |
| Entropy | 2.951970D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1815.585816 |
| Standard InChI Key | InChIKey=MZBOBGCVLFLCFA-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C@@H](C[NH2]CC1=C(N(C[C]2[CH][CH][C](F)[CH][C]2Cl)[C]3[CH][CH][CH][CH][C]13)C([O])=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=[C]([O])C1=[C]([C]2[C]([CH][CH][CH][CH]2)N1C[C]1[CH][CH][C]([CH][C]1Cl)F)C[NH2]C[C@@H]([C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1815.673829 |
| Thermal correction to Energy | 0.509928 |
| Thermal correction to Enthalpy | 0.510872 |
| Thermal correction to Gibbs energy | 0.422859 |
