| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN1C(=O)[C@@H]2[C@H](N[C@]3([C@@H]2C1=O)c4cc(ccc4NC3=O)Cl)Cc5ccc(cc5)O |
| Molar mass | 455.1248 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17726 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.459036 |
| InChI | InChI=1/C23H22ClN3O5/c1-32-9-8-27-20(29)18-17(10-12-2-5-14(28)6-3-12)26-23(19(18)21(27)30)15-11-13(24)4-7-16(15)25-22(23)31/h2-7,11,17-19,26,28H,8-10H2,1H3,(H,25,31)/t17-,18-,19+,23+/m1/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1880.516868 |
| Input SMILES | COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2ccc(cc2)O)C(=O)Nc2c1cc(Cl)cc2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H22ClN3O5/c1-32-9-8-27-20(29)18-17(10-12-2-5-14(28)6-3-12)26-23(19(18)21(27)30)15-11-13(24)4-7-16(15)25-22(23)31/h2-7,11,17-19,26,28H,8-10H2,1H3,(H,25,31)/t17-,18-,19+,23+/m1/s1 |
| Total Energy | -1880.490415 |
| Entropy | 2.942915D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1880.48947 |
| Standard InChI Key | InChIKey=WUTDGAAKTSBXDV-GBPOLFSSSA-N |
| Final Isomeric SMILES | COCCN1C(=O)[C@@H]2[C@@H](C[C]3[CH][CH][C](O)[CH][CH]3)N[C@@]4([C]5[CH][C](Cl)[CH][CH][C]5NC4=O)[C@@H]2C1=O |
| SMILES | COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2C[C]2[CH][CH][C]([CH][CH]2)O)C(=O)N[C]2[C]1[CH][C]([CH][CH]2)Cl |
| Gibbs energy | -1880.577213 |
| Thermal correction to Energy | 0.485489 |
| Thermal correction to Enthalpy | 0.486434 |
| Thermal correction to Gibbs energy | 0.398691 |
