| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(c(c1)Cl)Cl)NC(=O)COC(=O)c2ccccc2CN3C(=O)CNC3=O |
| Molar mass | 463.07018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7155 |
| Number of basis functions | 511 |
| Zero Point Vibrational Energy | 0.408944 |
| InChI | InChI=1/C21H19Cl2N3O5/c1-12(13-6-7-16(22)17(23)8-13)25-18(27)11-31-20(29)15-5-3-2-4-14(15)10-26-19(28)9-24-21(26)30/h2-8,12H,9-11H2,1H3,(H,24,30)(H,25,27)/t12-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2262.603749 |
| Input SMILES | O=C(N[C@@H](c1ccc(c(c1)Cl)Cl)C)COC(=O)c1ccccc1CN1C(=O)CNC1=O |
| Number of orbitals | 511 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C21H19Cl2N3O5/c1-12(13-6-7-16(22)17(23)8-13)25-18(27)11-31-20(29)15-5-3-2-4-14(15)10-26-19(28)9-24-21(26)30/h2-8,12H,9-11H2,1H3,(H,24,30)(H,25,27)/t12-/m1/s1 |
| Total Energy | -2262.576204 |
| Entropy | 3.200168D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2262.57526 |
| Standard InChI Key | InChIKey=LBHDOXAZUVCGEY-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)COC(=O)[C]1[CH][CH][CH][CH][C]1CN2C(=O)CNC2=O)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 |
| SMILES | O=C(N[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)Cl)C)COC(=O)[C]1[CH][CH][CH][CH][C]1CN1C(=O)CNC1=O |
| Gibbs energy | -2262.670673 |
| Thermal correction to Energy | 0.436488 |
| Thermal correction to Enthalpy | 0.437433 |
| Thermal correction to Gibbs energy | 0.34202 |
