| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@@H]2Nc3ccc(cc3C(=O)N2NC(=O)c4cc(c(c(c4)OC)OC)OC)Cl |
| Molar mass | 510.167 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19113 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.541117 |
| InChI | InChI=1/C26H27ClN4O5/c1-30(2)18-9-6-15(7-10-18)24-28-20-11-8-17(27)14-19(20)26(33)31(24)29-25(32)16-12-21(34-3)23(36-5)22(13-16)35-4/h6-14,24,28H,1-5H3,(H,29,32)/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2051.289998 |
| Input SMILES | COc1c(OC)cc(cc1OC)C(=O)NN1[C@@H](Nc2c(C1=O)cc(cc2)Cl)c1ccc(cc1)N(C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H27ClN4O5/c1-30(2)18-9-6-15(7-10-18)24-28-20-11-8-17(27)14-19(20)26(33)31(24)29-25(32)16-12-21(34-3)23(36-5)22(13-16)35-4/h6-14,24,28H,1-5H3,(H,29,32)/t24-/m1/s1 |
| Total Energy | -2051.257586 |
| Entropy | 3.446520D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2051.256642 |
| Standard InChI Key | InChIKey=CMHYQZWCIYUICW-XMMPIXPASA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)C(=O)NN2[C@@H](Nc3ccc(Cl)cc3C2=O)c4ccc(cc4)N(C)C |
| SMILES | COc1c(OC)cc(cc1OC)C(=O)NN1[C@@H](Nc2c(C1=O)cc(cc2)Cl)c1ccc(cc1)N(C)C |
| Gibbs energy | -2051.3594 |
| Thermal correction to Energy | 0.573529 |
| Thermal correction to Enthalpy | 0.574473 |
| Thermal correction to Gibbs energy | 0.471715 |
