| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](c1ccccc1)[NH2+]Cc2cc(c(c(c2)Br)OCc3ccc(cc3)C)OCC |
| Molar mass | 482.16947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17834 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.587731 |
| InChI | InChI=1/C27H33BrNO2/c1-4-9-25(23-10-7-6-8-11-23)29-18-22-16-24(28)27(26(17-22)30-5-2)31-19-21-14-12-20(3)13-15-21/h6-8,10-17,25H,4-5,9,18-19,29H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3814.931284 |
| Input SMILES | CCC[C@H](c1ccccc1)[NH2+]Cc1cc(Br)c(c(c1)OCC)OCc1ccc(cc1)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C27H33BrNO2/c1-4-9-25(23-10-7-6-8-11-23)29-18-22-16-24(28)27(26(17-22)30-5-2)31-19-21-14-12-20(3)13-15-21/h6-8,10-17,25H,4-5,9,18-19,29H2,1-3H3/t25-/m1/s1 |
| Total Energy | -3814.90119 |
| Entropy | 3.356264D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3814.900246 |
| Standard InChI Key | InChIKey=MZXSXBNZOLFGNM-RUZDIDTESA-N |
| Final Isomeric SMILES | CCC[C@@H]([NH2]C[C]1[CH][C](Br)[C](OC[C]2[CH][CH][C](C)[CH][CH]2)[C]([CH]1)OCC)[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]([C]([C]([CH]1)OCC)OC[C]1[CH][CH][C]([CH][CH]1)C)Br |
| Gibbs energy | -3815.000313 |
| Thermal correction to Energy | 0.617825 |
| Thermal correction to Enthalpy | 0.61877 |
| Thermal correction to Gibbs energy | 0.518703 |
