| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C1CCCCC1)S(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@H](N3)c5cc(c(c(c5)OC)OC)OC |
| Molar mass | 512.23449 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44121 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.654357 |
| InChI | InChI=1/C28H38N2O5S/c1-30(19-9-6-5-7-10-19)36(31,32)20-13-14-24-23(17-20)21-11-8-12-22(21)27(29-24)18-15-25(33-2)28(35-4)26(16-18)34-3/h8,11,13-17,19,21-22,27,29,31-32H,5-7,9-10,12H2,1-4H3/t21-,22-,27-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1961.200319 |
| Input SMILES | COc1cc(cc(c1OC)OC)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)N(C1CCCCC1)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C28H38N2O5S/c1-30(19-9-6-5-7-10-19)36(31,32)20-13-14-24-23(17-20)21-11-8-12-22(21)27(29-24)18-15-25(33-2)28(35-4)26(16-18)34-3/h8,11,13-17,19,21-22,27,29,31-32H,5-7,9-10,12H2,1-4H3/t21-,22-,27-/m1/s1 |
| Total Energy | -1961.167881 |
| Entropy | 3.378098D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1961.166937 |
| Standard InChI Key | InChIKey=QPKCLFFZDWFARQ-VHFRWLAGSA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)[C@H]2Nc3ccc(cc3[C@@H]4C=CC[C@@H]24)[S](O)(O)N(C)C5CCCCC5 |
| SMILES | COc1cc(cc(c1OC)OC)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(N(C1CCCCC1)C)(O)O |
| Gibbs energy | -1961.267655 |
| Thermal correction to Energy | 0.686795 |
| Thermal correction to Enthalpy | 0.687739 |
| Thermal correction to Gibbs energy | 0.58702 |
