| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](c1ccccc1)[NH2+]Cc2c3ccccc3ccc2OCc4ccc(cc4Cl)Cl |
| Molar mass | 464.1548 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25208 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.534858 |
| InChI | InChI=1/C28H28Cl2NO/c1-2-8-27(21-10-4-3-5-11-21)31-18-25-24-12-7-6-9-20(24)14-16-28(25)32-19-22-13-15-23(29)17-26(22)30/h3-7,9-17,27H,2,8,18-19,31H2,1H3/t27-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2124.182872 |
| Input SMILES | CCC[C@H](c1ccccc1)[NH2+]Cc1c(OCc2ccc(cc2Cl)Cl)ccc2c1cccc2 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C28H28Cl2NO/c1-2-8-27(21-10-4-3-5-11-21)31-18-25-24-12-7-6-9-20(24)14-16-28(25)32-19-22-13-15-23(29)17-26(22)30/h3-7,9-17,27H,2,8,18-19,31H2,1H3/t27-/m1/s1 |
| Total Energy | -2124.155377 |
| Entropy | 3.106691D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2124.154433 |
| Standard InChI Key | InChIKey=DAFDUFSOZWCHTN-HHHXNRCGSA-N |
| Final Isomeric SMILES | CCC[C@@H]([NH2]C[C]1[C]([CH][CH][C]2C=CC=C[C]12)OC[C]3[CH][CH][C](Cl)[CH][C]3Cl)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH2]C[C]1[C]([CH][CH][C]2[C]1[CH]=[CH][CH]=[CH]2)OC[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2124.247059 |
| Thermal correction to Energy | 0.562352 |
| Thermal correction to Enthalpy | 0.563296 |
| Thermal correction to Gibbs energy | 0.47067 |
