| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)NC(=O)C3(N2C(=O)COC(=O)c4cc(ccc4Cl)Br)CCCC3 |
| Molar mass | 476.01385 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72936 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.387792 |
| InChI | InChI=1/C21H18BrClN2O4/c22-13-7-8-15(23)14(11-13)19(27)29-12-18(26)25-17-6-2-1-5-16(17)24-20(28)21(25)9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2,(H,24,28)/f/h24H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -4243.090878 |
| Input SMILES | Brc1ccc(c(c1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C21CCCC2)Cl |
| Number of orbitals | 490 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C21H18BrClN2O4/c22-13-7-8-15(23)14(11-13)19(27)29-12-18(26)25-17-6-2-1-5-16(17)24-20(28)21(25)9-3-4-10-21/h1-2,5-8,11H,3-4,9-10,12H2,(H,24,28) |
| Total Energy | -4243.067443 |
| Entropy | 2.740500D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4243.066499 |
| Standard InChI Key | InChIKey=QCQRVIXPWAUHQS-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C](Br)[CH][C]1C(=O)OCC(=O)N2[C]3[CH][CH][CH][CH][C]3NC(=O)C24CCCC4 |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)C(=O)OCC(=O)N1[C]2[CH][CH][CH][CH][C]2NC(=O)C21CCCC2)Cl |
| Gibbs energy | -4243.148207 |
| Thermal correction to Energy | 0.411227 |
| Thermal correction to Enthalpy | 0.412171 |
| Thermal correction to Gibbs energy | 0.330463 |
