| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1OC)CNC(=O)C(=O)Nc2ccc3c(c2)OC4(O3)CCCC4 |
| Molar mass | 396.16852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64909 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.466719 |
| InChI | InChI=1/C22H24N2O5/c1-14-5-6-15(11-18(14)27-2)13-23-20(25)21(26)24-16-7-8-17-19(12-16)29-22(28-17)9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,25)(H,24,26)/f/h23-24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1329.855787 |
| Input SMILES | COc1cc(CNC(=O)C(=O)Nc2ccc3c(c2)OC2(O3)CCCC2)ccc1C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H24N2O5/c1-14-5-6-15(11-18(14)27-2)13-23-20(25)21(26)24-16-7-8-17-19(12-16)29-22(28-17)9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,25)(H,24,26) |
| Total Energy | -1329.830811 |
| Entropy | 2.953312D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1329.829867 |
| Standard InChI Key | InChIKey=OETQDEMMIBHTCH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1C)CNC(=O)C(=O)N[C]2[CH][CH][C]3OC4(CCCC4)O[C]3[CH]2 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1C)C[NH][C](=O)[C]([NH][C]1[CH][CH][C]2[C]([CH]1)OC1(O2)CCCC1)=O |
| Gibbs energy | -1329.91792 |
| Thermal correction to Energy | 0.491695 |
| Thermal correction to Enthalpy | 0.492639 |
| Thermal correction to Gibbs energy | 0.404586 |
