| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]([C@H]1c2cc(c(cc2CC[NH+]1Cc3ccccc3C)OC)OC)NS(=O)(=O)c4ccc(cc4)Cl |
| Molar mass | 529.19278 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44392 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.628929 |
| 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 | 140 |
| Energy at 0K | -2344.527666 |
| Input SMILES | CC[C@@H]([C@@H]1[NH+](CCc2c1cc(OC)c(c2)OC)Cc1ccccc1C)NS(=O)(=O)c1ccc(cc1)Cl |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| 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 | -2344.49482 |
| Entropy | 3.436559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2344.493876 |
| Standard InChI Key | InChIKey=CPHWGONEFDFLGX-VWLOTQADSA-N |
| Final Isomeric SMILES | CC[C@H](N[S](O)(=O)c1ccc(Cl)cc1)[C@@H]2[NH](CCc3cc(OC)c(OC)cc23)Cc4ccccc4C |
| SMILES | CC[C@@H]([C@@H]1[NH](CCc2c1cc(OC)c(c2)OC)Cc1ccccc1C)N[S@](=O)(c1ccc(cc1)Cl)O |
| Gibbs energy | -2344.596337 |
| Thermal correction to Energy | 0.661776 |
| Thermal correction to Enthalpy | 0.66272 |
| Thermal correction to Gibbs energy | 0.560258 |
