| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCc2ccc(cc2Cl)Cl)Br)C[NH2+]C[C@@H]3CCCO3 |
| Molar mass | 488.03949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64011 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.466228 |
| InChI | InChI=1/C21H25BrCl2NO3/c1-2-26-20-9-14(11-25-12-17-4-3-7-27-17)8-18(22)21(20)28-13-15-5-6-16(23)10-19(15)24/h5-6,8-10,17H,2-4,7,11-13,25H2,1H3/t17-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -4576.986276 |
| Input SMILES | CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(c1OCc1ccc(cc1Cl)Cl)Br |
| Number of orbitals | 493 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C21H25BrCl2NO3/c1-2-26-20-9-14(11-25-12-17-4-3-7-27-17)8-18(22)21(20)28-13-15-5-6-16(23)10-19(15)24/h5-6,8-10,17H,2-4,7,11-13,25H2,1H3/t17-/m0/s1 |
| Total Energy | -4576.959583 |
| Entropy | 3.107630D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4576.958638 |
| Standard InChI Key | InChIKey=FJVSNQTVXBGCJH-KRWDZBQOSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Br)[C]1OC[C]2[CH][CH][C](Cl)[CH][C]2Cl)C[NH2]C[C@@H]3CCCO3 |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH][CH][C]([CH][C]1Cl)Cl)Br)C[NH2]C[C@@H]1CCCO1 |
| Gibbs energy | -4577.051292 |
| Thermal correction to Energy | 0.492921 |
| Thermal correction to Enthalpy | 0.493865 |
| Thermal correction to Gibbs energy | 0.401211 |
