| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)[C@@H]2[C@@H]3[C@@H]([C@@H]4N2c5ccccc5C=C4)C(=O)N(C3=O)C6CCCCC6 |
| Molar mass | 426.19434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.75629 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.516985 |
| InChI | InChI=1/C27H26N2O3/c30-25(18-10-3-1-4-11-18)24-23-22(21-16-15-17-9-7-8-14-20(17)29(21)24)26(31)28(27(23)32)19-12-5-2-6-13-19/h1,3-4,7-11,14-16,19,21-24H,2,5-6,12-13H2/t21-,22-,23+,24+/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1370.583827 |
| Input SMILES | O=C1N(C2CCCCC2)C(=O)[C@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)c1ccccc1)cccc3 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C27H26N2O3/c30-25(18-10-3-1-4-11-18)24-23-22(21-16-15-17-9-7-8-14-20(17)29(21)24)26(31)28(27(23)32)19-12-5-2-6-13-19/h1,3-4,7-11,14-16,19,21-24H,2,5-6,12-13H2/t21-,22-,23+,24+/m1/s1 |
| Total Energy | -1370.559704 |
| Entropy | 2.728995D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1370.55876 |
| Standard InChI Key | InChIKey=MBELFISBIZJRMZ-LWSSLDFYSA-N |
| Final Isomeric SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)[C@@H]2[C@@H]3[C@@H]([C@H]4C=C[C]5[CH][CH][CH][CH][C]5N24)C(=O)N(C6CCCCC6)C3=O |
| SMILES | O=C1N(C2CCCCC2)C(=O)[C@H]2[C@H]1[C@H]1C=C[C]3[C]([CH][CH][CH][CH]3)[N@]1[C@@H]2C(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1370.640125 |
| Thermal correction to Energy | 0.541108 |
| Thermal correction to Enthalpy | 0.542052 |
| Thermal correction to Gibbs energy | 0.460687 |
