| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)C[NH+]2CCCn3cccc3[C@@H]2c4ccccc4Cl)OC |
| Molar mass | 397.16828 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01045 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.49019 |
| InChI | InChI=1/C23H26ClN2O2/c1-27-18-10-11-22(28-2)17(15-18)16-26-14-6-13-25-12-5-9-21(25)23(26)19-7-3-4-8-20(19)24/h3-5,7-12,15,23,26H,6,13-14,16H2,1-2H3/t23-/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1603.481188 |
| Input SMILES | COc1ccc(c(c1)C[NH+]1CCCn2c([C@@H]1c1ccccc1Cl)ccc2)OC |
| Number of orbitals | 476 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C23H26ClN2O2/c1-27-18-10-11-22(28-2)17(15-18)16-26-14-6-13-25-12-5-9-21(25)23(26)19-7-3-4-8-20(19)24/h3-5,7-12,15,23,26H,6,13-14,16H2,1-2H3/t23-/m0/s1 |
| Total Energy | -1603.457587 |
| Entropy | 2.674828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.456643 |
| Standard InChI Key | InChIKey=MMXKCQLFMZDTTN-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)C[NH]2CCCn3cccc3[C@@H]2[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)C[NH]1CCCN2C(=[CH][CH]=C2)[C@@H]1[C]1[CH][CH][CH][CH][C]1Cl)OC |
| Gibbs energy | -1603.536393 |
| Thermal correction to Energy | 0.51379 |
| Thermal correction to Enthalpy | 0.514734 |
| Thermal correction to Gibbs energy | 0.434984 |
