| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC=C)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCOC(C)C)Cl |
| Molar mass | 511.17617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60745 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.574893 |
| InChI | InChI=1/C28H30ClNO6/c1-5-13-35-22-10-8-18(15-23(22)33-6-2)25-24-26(31)20-16-19(29)9-11-21(20)36-27(24)28(32)30(25)12-7-14-34-17(3)4/h5,8-11,15-17,25H,1,6-7,12-14H2,2-4H3/t25-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2040.28077 |
| Input SMILES | C=CCOc1ccc(cc1OCC)[C@@H]1N(CCCOC(C)C)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Cl |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H30ClNO6/c1-5-13-35-22-10-8-18(15-23(22)33-6-2)25-24-26(31)20-16-19(29)9-11-21(20)36-27(24)28(32)30(25)12-7-14-34-17(3)4/h5,8-11,15-17,25H,1,6-7,12-14H2,2-4H3/t25-/m0/s1 |
| Total Energy | -2040.247276 |
| Entropy | 3.573235D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2040.246332 |
| Standard InChI Key | InChIKey=MUWVQOMFNPLMIK-VWLOTQADSA-N |
| Final Isomeric SMILES | CCOc1cc(ccc1OCC=C)[C@@H]2N(CCCOC(C)C)C(=O)C3=C2C(=O)c4cc(Cl)ccc4O3 |
| SMILES | C=CCOc1ccc(cc1OCC)[C@@H]1N(CCCOC(C)C)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Cl |
| Gibbs energy | -2040.352868 |
| Thermal correction to Energy | 0.608387 |
| Thermal correction to Enthalpy | 0.609331 |
| Thermal correction to Gibbs energy | 0.502795 |
