| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1N2CCN(CC2)C[C@@H](COc3c(cc(cc3F)Br)F)O |
| Molar mass | 456.08601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2725 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.442139 |
| InChI | InChI=1/C20H23BrF2N2O3/c1-27-19-5-3-2-4-18(19)25-8-6-24(7-9-25)12-15(26)13-28-20-16(22)10-14(21)11-17(20)23/h2-5,10-11,15,26H,6-9,12-13H2,1H3/t15-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -3872.488817 |
| Input SMILES | COc1ccccc1N1CCN(CC1)C[C@@H](COc1c(F)cc(cc1F)Br)O |
| Number of orbitals | 481 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C20H23BrF2N2O3/c1-27-19-5-3-2-4-18(19)25-8-6-24(7-9-25)12-15(26)13-28-20-16(22)10-14(21)11-17(20)23/h2-5,10-11,15,26H,6-9,12-13H2,1H3/t15-/m0/s1 |
| Total Energy | -3872.463964 |
| Entropy | 2.898910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3872.463019 |
| Standard InChI Key | InChIKey=ICWJQYTVIXTYHB-HNNXBMFYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N2CCN(CC2)C[C@H](O)CO[C]3[C](F)[CH][C](Br)[CH][C]3F |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[N@@]1CCN(CC1)C[C@@H](CO[C]1[C]([CH][C]([CH][C]1F)Br)F)O |
| Gibbs energy | -3872.54945 |
| Thermal correction to Energy | 0.466992 |
| Thermal correction to Enthalpy | 0.467937 |
| Thermal correction to Gibbs energy | 0.381506 |
