| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C(=O)N1CC[C@@]2(CCCC[C@@H]2C1)O)Oc3ccc4c(c3)oc(=O)c5c4CCCC5 |
| Molar mass | 439.23587 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65263 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.600342 |
| InChI | InChI=1/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3/t17-,22-,26-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1432.001957 |
| Input SMILES | CC[C@H](C(=O)N1CC[C@]2([C@@H](C1)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3/t17-,22-,26-/m1/s1 |
| Total Energy | -1431.975134 |
| Entropy | 2.939058D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1431.974189 |
| Standard InChI Key | InChIKey=MICDTNYKBXNWCV-VJBLKOIQSA-N |
| Final Isomeric SMILES | CC[C@@H](O[C]1[CH][CH][C]2[C]([CH]1)OC(=O)C3=C2CCCC3)C(=O)N4CC[C@]5(O)CCCC[C@@H]5C4 |
| SMILES | CC[C@H](C(=O)N1CC[C@]2([C@@H](C1)CCCC2)O)O[C]1[CH][CH][C]2[C]([CH]1)OC(=O)C1=C2CCCC1 |
| Gibbs energy | -1432.061817 |
| Thermal correction to Energy | 0.627165 |
| Thermal correction to Enthalpy | 0.628109 |
| Thermal correction to Gibbs energy | 0.540481 |
