| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1coc2c1cc3c(c2)OC(=O)[C@@H]([C@H]3C)CCC(=O)NCCC4=c5cc(ccc5=[NH+]C4)Cl |
| Molar mass | 465.15811 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.33911 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.514421 |
| InChI | InChI=1/C26H26ClN2O4/c1-14-13-32-23-11-24-20(10-19(14)23)15(2)18(26(31)33-24)4-6-25(30)28-8-7-16-12-29-22-5-3-17(27)9-21(16)22/h3,5,9-11,13,15,18,29H,4,6-8,12H2,1-2H3,(H,28,30)/t15-,18-/m1/s1/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1866.861229 |
| Input SMILES | O=C(CC[C@H]1C(=O)Oc2c([C@@H]1C)cc1c(c2)occ1C)NCCC1=c2cc(Cl)ccc2=[NH+]C1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26ClN2O4/c1-14-13-32-23-11-24-20(10-19(14)23)15(2)18(26(31)33-24)4-6-25(30)28-8-7-16-12-29-22-5-3-17(27)9-21(16)22/h3,5,9-11,13,15,18,29H,4,6-8,12H2,1-2H3,(H,28,30)/t15-,18-/m1/s1 |
| Total Energy | -1866.833155 |
| Entropy | 3.137246D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1866.83221 |
| Standard InChI Key | InChIKey=SLYKVNGODIRWSV-CRAIPNDOSA-N |
| Final Isomeric SMILES | C[C@H]1[C]2[CH][C]3[C]([CH][C]2OC(=O)[C@@H]1CCC(=O)NCCC4=C5C=C(Cl)C=C[C]5NC4)OC=C3C |
| SMILES | O=C(CC[C@H]1C(=O)O[C]2[C]([CH][C]3[C]([CH]2)OC=[C]3C)[C@@H]1C)NCCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)Cl |
| Gibbs energy | -1866.925747 |
| Thermal correction to Energy | 0.542495 |
| Thermal correction to Enthalpy | 0.54344 |
| Thermal correction to Gibbs energy | 0.449902 |
