| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCOc1ccc(cc1OC)[C@@H]2c3c([nH]nc3C(=O)N2CCCO)c4cc(ccc4[O-])Cl |
| Molar mass | 512.19522 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65452 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.588243 |
| InChI | InChI=1/C27H31ClN3O5/c1-3-4-5-6-14-36-21-11-8-17(15-22(21)35-2)26-23-24(19-16-18(28)9-10-20(19)33)29-30-25(23)27(34)31(26)12-7-13-32/h8-11,15-16,26,32H,3-7,12-14H2,1-2H3,(H,29,30)/t26-/m1/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2037.040109 |
| Input SMILES | OCCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OC)OCCCCCC)c([nH]n2)c1cc(Cl)ccc1[O-] |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31ClN3O5/c1-3-4-5-6-14-36-21-11-8-17(15-22(21)35-2)26-23-24(19-16-18(28)9-10-20(19)33)29-30-25(23)27(34)31(26)12-7-13-32/h8-11,15-16,26,32H,3-7,12-14H2,1-2H3,(H,29,30)/t26-/m1/s1 |
| Total Energy | -2037.006387 |
| Entropy | 3.552172D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2037.005443 |
| Standard InChI Key | InChIKey=KWGARYPGMSEMMJ-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2[C]3[C](N[N][C]3C(=O)N2CCCO)[C]4[CH][C](Cl)[CH][CH][C]4[O] |
| SMILES | OCCCN1C(=O)[C]2[C]([C]([NH][N]2)[C]2[CH][C]([CH][CH][C]2[O])Cl)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OCCCCCC |
| Gibbs energy | -2037.111351 |
| Thermal correction to Energy | 0.621965 |
| Thermal correction to Enthalpy | 0.62291 |
| Thermal correction to Gibbs energy | 0.517002 |
