| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)c5ccc(c(c5)Cl)Cl |
| Molar mass | 466.0851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11168 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.432176 |
| InChI | InChI=1/C25H20Cl2N2O3/c26-20-7-6-16(10-21(20)27)18(19-13-28-22-4-2-1-3-17(19)22)11-25(30)29-12-15-5-8-23-24(9-15)32-14-31-23/h1-10,13,18,28H,11-12,14H2,(H,29,30)/t18-/m1/s1/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2210.376829 |
| Input SMILES | O=C(C[C@@H](c1c[nH]c2c1cccc2)c1ccc(c(c1)Cl)Cl)NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H20Cl2N2O3/c26-20-7-6-16(10-21(20)27)18(19-13-28-22-4-2-1-3-17(19)22)11-25(30)29-12-15-5-8-23-24(9-15)32-14-31-23/h1-10,13,18,28H,11-12,14H2,(H,29,30)/t18-/m1/s1 |
| Total Energy | -2210.350968 |
| Entropy | 3.011504D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2210.350023 |
| Standard InChI Key | InChIKey=XRMGJRHBZMBOEG-GOSISDBHSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][C]1Cl)[C@@H](CC(=O)NC[C]2[CH][CH][C]3OCO[C]3[CH]2)C4=CN[C]5[CH][CH][CH][CH][C]45 |
| SMILES | O=C(C[C@@H]([C]1=CN[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)NC[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -2210.439811 |
| Thermal correction to Energy | 0.458037 |
| Thermal correction to Enthalpy | 0.458982 |
| Thermal correction to Gibbs energy | 0.369194 |
