| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@H](c1ccccc1)[NH2+]Cc2cc(ccc2OCc3ccc(cc3Cl)Cl)Br |
| Molar mass | 492.04966 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45372 |
| Number of basis functions | 508 |
| Zero Point Vibrational Energy | 0.47388 |
| InChI | InChI=1/C24H25BrCl2NO/c1-2-6-23(17-7-4-3-5-8-17)28-15-19-13-20(25)10-12-24(19)29-16-18-9-11-21(26)14-22(18)27/h3-5,7-14,23H,2,6,15-16,28H2,1H3/t23-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -4540.89765 |
| Input SMILES | CCC[C@@H](c1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(cc1Cl)Cl |
| Number of orbitals | 508 |
| Number of virtual orbitals | 382 |
| Standard InChI | InChI=1S/C24H25BrCl2NO/c1-2-6-23(17-7-4-3-5-8-17)28-15-19-13-20(25)10-12-24(19)29-16-18-9-11-21(26)14-22(18)27/h3-5,7-14,23H,2,6,15-16,28H2,1H3/t23-/m0/s1 |
| Total Energy | -4540.871322 |
| Entropy | 3.005534D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4540.870378 |
| Standard InChI Key | InChIKey=BNSZMMWSFFDXBL-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCC[C@H]([NH2]C[C]1[CH][C](Br)[CH][CH][C]1OC[C]2[CH][CH][C](Cl)[CH][C]2Cl)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCC[C@@H]([C]1[CH][CH][CH][CH][CH]1)[NH2]C[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][C]1Cl)Cl)Br |
| Gibbs energy | -4540.959988 |
| Thermal correction to Energy | 0.500208 |
| Thermal correction to Enthalpy | 0.501152 |
| Thermal correction to Gibbs energy | 0.411541 |
