| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1Br)OC)C(=O)N2CCC[C@@H]2c3ccc4c(c3)OCCCO4 |
| Molar mass | 461.08378 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20637 |
| Number of basis functions | 498 |
| Zero Point Vibrational Energy | 0.464104 |
| InChI | InChI=1/C22H24BrNO5/c1-26-19-12-15(13-20(27-2)21(19)23)22(25)24-8-3-5-16(24)14-6-7-17-18(11-14)29-10-4-9-28-17/h6-7,11-13,16H,3-5,8-10H2,1-2H3/t16-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -3845.23095 |
| Input SMILES | COc1cc(cc(c1Br)OC)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 |
| Number of orbitals | 498 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C22H24BrNO5/c1-26-19-12-15(13-20(27-2)21(19)23)22(25)24-8-3-5-16(24)14-6-7-17-18(11-14)29-10-4-9-28-17/h6-7,11-13,16H,3-5,8-10H2,1-2H3/t16-/m1/s1 |
| Total Energy | -3845.205854 |
| Entropy | 2.847761D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3845.20491 |
| Standard InChI Key | InChIKey=YXIWITGORORUBZ-MRXNPFEDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1Br)C(=O)N2CCC[C@@H]2[C]3[CH][CH][C]4OCCCO[C]4[CH]3 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1Br)OC)C(=O)N1CCC[C@@H]1[C]1[CH][CH][C]2[C]([CH]1)OCCCO2 |
| Gibbs energy | -3845.289816 |
| Thermal correction to Energy | 0.4892 |
| Thermal correction to Enthalpy | 0.490144 |
| Thermal correction to Gibbs energy | 0.405238 |
