| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)N2C(=O)/C(=C\c3cn(c4c3cccc4)CCOc5ccccc5)/C(=O)N=C2[O-] |
| Molar mass | 498.12206 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05861 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.467897 |
| InChI | InChI=1/C28H21ClN3O4/c1-18-11-12-20(16-24(18)29)32-27(34)23(26(33)30-28(32)35)15-19-17-31(25-10-6-5-9-22(19)25)13-14-36-21-7-3-2-4-8-21/h2-12,15-17H,13-14H2,1H3/b23-15- |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1994.436636 |
| Input SMILES | O=C1N=C([O-])N(C(=O)/C/1=C\c1cn(c2c1cccc2)CCOc1ccccc1)c1ccc(c(c1)Cl)C |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C28H21ClN3O4/c1-18-11-12-20(16-24(18)29)32-27(34)23(26(33)30-28(32)35)15-19-17-31(25-10-6-5-9-22(19)25)13-14-36-21-7-3-2-4-8-21/h2-12,15-17H,13-14H2,1H3/b23-15- |
| Total Energy | -1994.408086 |
| Entropy | 3.215194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1994.407142 |
| Standard InChI Key | InChIKey=CXHASUXSPILGHA-HAHDFKILSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1Cl)N2C(=O)[N]C(=O)C(=C/C3=CN(CCO[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][C]35)/C2=O |
| SMILES | O=C1N([C](=O)[N][C](=O)/C/1=C/[C]1=CN([C]2[C]1[CH][CH][CH][CH]2)CCO[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([C]([CH]1)Cl)C |
| Gibbs energy | -1994.503003 |
| Thermal correction to Energy | 0.496446 |
| Thermal correction to Enthalpy | 0.497391 |
| Thermal correction to Gibbs energy | 0.40153 |
