| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C\1=C(N(C(=O)/C1=C\c2ccc(o2)CNC(=O)C(=O)Nc3cccc(c3)Cl)CC(C)C)C |
| Molar mass | 513.16666 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14567 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.550305 |
| InChI | InChI=1/C26H28ClN3O6/c1-5-35-26(34)22-16(4)30(14-15(2)3)25(33)21(22)12-19-9-10-20(36-19)13-28-23(31)24(32)29-18-8-6-7-17(27)11-18/h6-12,15H,5,13-14H2,1-4H3,(H,28,31)(H,29,32)/b21-12-/f/h28-29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2072.386199 |
| Input SMILES | CCOC(=O)C1=C(C)N(C(=O)/C/1=C\c1ccc(o1)CNC(=O)C(=O)Nc1cccc(c1)Cl)CC(C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H28ClN3O6/c1-5-35-26(34)22-16(4)30(14-15(2)3)25(33)21(22)12-19-9-10-20(36-19)13-28-23(31)24(32)29-18-8-6-7-17(27)11-18/h6-12,15H,5,13-14H2,1-4H3,(H,28,31)(H,29,32)/b21-12- |
| Total Energy | -2072.352433 |
| Entropy | 3.668623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2072.351488 |
| Standard InChI Key | InChIKey=NWNOIVGFIBFZDR-MTJSOVHGSA-N |
| Final Isomeric SMILES | CCOC(=O)C\1=C(C)N(CC(C)C)C(=O)C1=C\c2oc(CNC(=O)C(=O)Nc3cccc(Cl)c3)cc2 |
| SMILES | CCOC(=O)C1=C(C)N(C(=O)/C/1=C\c1ccc(o1)CNC(=O)C(=O)Nc1cccc(c1)Cl)CC(C)C |
| Gibbs energy | -2072.460868 |
| Thermal correction to Energy | 0.584072 |
| Thermal correction to Enthalpy | 0.585016 |
| Thermal correction to Gibbs energy | 0.475637 |
