| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)Br)NC(=O)COc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Cl |
| Molar mass | 511.0186 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83766 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.415833 |
| InChI | InChI=1/C25H19BrClNO4/c1-15(16-2-6-18(26)7-3-16)28-24(29)14-31-20-10-11-21-23(12-20)32-13-22(25(21)30)17-4-8-19(27)9-5-17/h2-13,15H,14H2,1H3,(H,28,29)/t15-/m0/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4340.643506 |
| Input SMILES | O=C(N[C@H](c1ccc(cc1)Br)C)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl |
| Number of orbitals | 537 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H19BrClNO4/c1-15(16-2-6-18(26)7-3-16)28-24(29)14-31-20-10-11-21-23(12-20)32-13-22(25(21)30)17-4-8-19(27)9-5-17/h2-13,15H,14H2,1H3,(H,28,29)/t15-/m0/s1 |
| Total Energy | -4340.616782 |
| Entropy | 3.109207D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4340.615837 |
| Standard InChI Key | InChIKey=SUAQLPIFZXOQDT-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)CO[C]1[CH][CH][C]2[C]([CH]1)OC=C([C]3[CH][CH][C](Cl)[CH][CH]3)C2=O)[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)Br)C)CO[C]1[CH][CH][C]2[C]([CH]1)OC=C(C2=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -4340.708538 |
| Thermal correction to Energy | 0.442558 |
| Thermal correction to Enthalpy | 0.443502 |
| Thermal correction to Gibbs energy | 0.350801 |
