| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CNC(=O)c2ccccc2NC(=O)COC(=O)COc3ccccc3C |
| Molar mass | 446.18417 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87848 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.513073 |
| InChI | InChI=1/C26H26N2O5/c1-18-11-13-20(14-12-18)15-27-26(31)21-8-4-5-9-22(21)28-24(29)16-33-25(30)17-32-23-10-6-3-7-19(23)2/h3-14H,15-17H2,1-2H3,(H,27,31)(H,28,29)/f/h27-28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1482.474362 |
| Input SMILES | O=C(Nc1ccccc1C(=O)NCc1ccc(cc1)C)COC(=O)COc1ccccc1C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26N2O5/c1-18-11-13-20(14-12-18)15-27-26(31)21-8-4-5-9-22(21)28-24(29)16-33-25(30)17-32-23-10-6-3-7-19(23)2/h3-14H,15-17H2,1-2H3,(H,27,31)(H,28,29) |
| Total Energy | -1482.444687 |
| Entropy | 3.411102D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.443743 |
| Standard InChI Key | InChIKey=VSJDZKKKORBERE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CNC(=O)[C]2[CH][CH][CH][CH][C]2NC(=O)COC(=O)CO[C]3[CH][CH][CH][CH][C]3C |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(=O)NC[C]1[CH][CH][C]([CH][CH]1)C)COC(=O)CO[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1482.545445 |
| Thermal correction to Energy | 0.542748 |
| Thermal correction to Enthalpy | 0.543692 |
| Thermal correction to Gibbs energy | 0.44199 |
