| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@H](C(=O)N1CCN(CC1)C/C=C/c2ccccc2)NC(=O)Nc3cccc(c3Cl)Cl |
| Molar mass | 488.17458 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31331 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.560418 |
| InChI | InChI=1/C25H30Cl2N4O2/c1-2-8-22(29-25(33)28-21-13-6-12-20(26)23(21)27)24(32)31-17-15-30(16-18-31)14-7-11-19-9-4-3-5-10-19/h3-7,9-13,22H,2,8,14-18H2,1H3,(H2,28,29,33)/b11-7+/t22-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2250.122223 |
| Input SMILES | CCC[C@@H](C(=O)N1CCN(CC1)C/C=C/c1ccccc1)NC(=O)Nc1cccc(c1Cl)Cl |
| Number of orbitals | 563 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30Cl2N4O2/c1-2-8-22(29-25(33)28-21-13-6-12-20(26)23(21)27)24(32)31-17-15-30(16-18-31)14-7-11-19-9-4-3-5-10-19/h3-7,9-13,22H,2,8,14-18H2,1H3,(H2,28,29,33)/b11-7+/t22-/m0/s1 |
| Total Energy | -2250.091704 |
| Entropy | 3.436123D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2250.090759 |
| Standard InChI Key | InChIKey=WHXUYMFXCVOIKS-NDEHPHGNSA-N |
| Final Isomeric SMILES | CCC[C@H](NC(=O)N[C]1[CH][CH][CH][C](Cl)[C]1Cl)C(=O)N2CCN(CC2)C\C=C\[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCC[C@@H](C(=O)N1CCN(CC1)C/C=C/[C]1[CH][CH][CH][CH][CH]1)NC(=O)N[C]1[CH][CH][CH][C]([C]1Cl)Cl |
| Gibbs energy | -2250.193207 |
| Thermal correction to Energy | 0.590937 |
| Thermal correction to Enthalpy | 0.591881 |
| Thermal correction to Gibbs energy | 0.489433 |
