| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)N(CC(=O)N1c2ccccc2-n3cccc3[C@H]1c4ccco4)C(=O)Nc5c(cccc5Cl)Cl |
| Molar mass | 522.12255 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2061 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.50386 |
| InChI | InChI=1/C27H24Cl2N4O3/c1-17(2)32(27(35)30-25-18(28)8-5-9-19(25)29)16-24(34)33-21-11-4-3-10-20(21)31-14-6-12-22(31)26(33)23-13-7-15-36-23/h3-15,17,26H,16H2,1-2H3,(H,30,35)/t26-/m0/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2397.247331 |
| Input SMILES | CC(N(C(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1c2ccccc2-n2c([C@H]1c1ccco1)ccc2)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24Cl2N4O3/c1-17(2)32(27(35)30-25-18(28)8-5-9-19(25)29)16-24(34)33-21-11-4-3-10-20(21)31-14-6-12-22(31)26(33)23-13-7-15-36-23/h3-15,17,26H,16H2,1-2H3,(H,30,35)/t26-/m0/s1 |
| Total Energy | -2397.217535 |
| Entropy | 3.260607D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2397.216591 |
| Standard InChI Key | InChIKey=WZALHTJZXFDZCT-SANMLTNESA-N |
| Final Isomeric SMILES | CC(C)N(CC(=O)N1[C]2[CH][CH][CH][CH][C]2n3cccc3[C@H]1c4occc4)C(=O)N[C]5[C](Cl)[CH][CH][CH][C]5Cl |
| SMILES | CC(N(C(=O)N[C]1[C]([CH][CH][CH][C]1Cl)Cl)CC(=O)N1[C@H](C2=[CH][CH]=CO2)C2=[CH][CH]=CN2[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -2397.313806 |
| Thermal correction to Energy | 0.533656 |
| Thermal correction to Enthalpy | 0.5346 |
| Thermal correction to Gibbs energy | 0.437385 |
