| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Oc2ccc(cc2)Cl)[C@H](CC(=O)NCCCCCC[NH3+])c3c[nH]c4c3cc(cc4)Cl |
| Molar mass | 524.18716 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42079 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.606982 |
| InChI | InChI=1/C29H32Cl2N3O2/c30-21-8-11-23(12-9-21)36-24-7-5-6-20(16-24)25(18-29(35)33-15-4-2-1-3-14-32)27-19-34-28-13-10-22(31)17-26(27)28/h5-13,16-17,19,25,34H,1-4,14-15,18H2,32H3,(H,33,35)/t25-/m0/s1/f/h33H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2348.066817 |
| Input SMILES | [NH3+]CCCCCCNC(=O)C[C@H](c1c[nH]c2c1cc(Cl)cc2)c1cccc(c1)Oc1ccc(cc1)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H32Cl2N3O2/c30-21-8-11-23(12-9-21)36-24-7-5-6-20(16-24)25(18-29(35)33-15-4-2-1-3-14-32)27-19-34-28-13-10-22(31)17-26(27)28/h5-13,16-17,19,25,34H,1-4,14-15,18H2,32H3,(H,33,35)/t25-/m0/s1 |
| Total Energy | -2348.034454 |
| Entropy | 3.525641D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2348.033509 |
| Standard InChI Key | InChIKey=CPHWGONEFDFLGX-VWLOTQADSA-N |
| Final Isomeric SMILES | [NH3]CCCCCCNC(=O)C[C@@H]([C]1[CH][CH][CH][C]([CH]1)O[C]2[CH][CH][C](Cl)[CH][CH]2)C3=CN[C]4[CH][CH][C](Cl)[CH][C]34 |
| SMILES | [NH3]CCCCCCNC(=O)C[C@H]([C]1=CN[C]2[C]1[CH][C]([CH][CH]2)Cl)[C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2348.138626 |
| Thermal correction to Energy | 0.639346 |
| Thermal correction to Enthalpy | 0.64029 |
| Thermal correction to Gibbs energy | 0.535173 |
