| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@H](c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(cc4)Cl |
| Molar mass | 429.10108 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85998 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.424115 |
| InChI | InChI=1/C22H21Cl2N3O2/c1-3-4-9-27-21(13-5-7-14(23)8-6-13)18-19(25-26-20(18)22(27)29)15-11-16(24)12(2)10-17(15)28/h5-8,10-11,21,28H,3-4,9H2,1-2H3,(H,25,26)/t21-/m0/s1/f/h26H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2076.94618 |
| Input SMILES | CCCCN1[C@@H](c2ccc(cc2)Cl)c2c(C1=O)[nH]nc2c1cc(Cl)c(cc1O)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C22H21Cl2N3O2/c1-3-4-9-27-21(13-5-7-14(23)8-6-13)18-19(25-26-20(18)22(27)29)15-11-16(24)12(2)10-17(15)28/h5-8,10-11,21,28H,3-4,9H2,1-2H3,(H,25,26)/t21-/m0/s1 |
| Total Energy | -2076.920925 |
| Entropy | 2.870233D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2076.919981 |
| Standard InChI Key | InChIKey=QLRCFQNUSURQAC-NRFANRHFSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[C]([N]N[C]3C1=O)[C]4[CH][C](Cl)[C](C)[CH][C]4O |
| SMILES | CCCCN1C(=O)[C]2[C]([C]([N][NH]2)[C]2[CH][C]([C]([CH][C]2O)C)Cl)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2077.005557 |
| Thermal correction to Energy | 0.449369 |
| Thermal correction to Enthalpy | 0.450314 |
| Thermal correction to Gibbs energy | 0.364738 |
