| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OCC)[C@@H]2c3c(n[nH]c3C(=O)N2CCCO)c4cc(cc(c4O)C)C |
| Molar mass | 493.25767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7163 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.641004 |
| InChI | InChI=1/C28H39N3O5/c1-5-7-13-36-21-10-9-19(16-22(21)35-6-2)26-23-24(20-15-17(3)14-18(4)27(20)33)29-30-25(23)28(34)31(26)11-8-12-32/h9-10,14-16,23-26,29-30,32-33H,5-8,11-13H2,1-4H3/t23-,24+,25+,26+/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1617.680462 |
| Input SMILES | OCCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OCC)OCCCC)c(n[nH]2)c1cc(C)cc(c1O)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H39N3O5/c1-5-7-13-36-21-10-9-19(16-22(21)35-6-2)26-23-24(20-15-17(3)14-18(4)27(20)33)29-30-25(23)28(34)31(26)11-8-12-32/h9-10,14-16,23-26,29-30,32-33H,5-8,11-13H2,1-4H3/t23-,24+,25+,26+/m0/s1 |
| Total Energy | -1617.64553 |
| Entropy | 3.650746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1617.644585 |
| Standard InChI Key | InChIKey=XUAOFOFOJJDCDZ-BKKFENPESA-N |
| Final Isomeric SMILES | CCCCOc1ccc(cc1OCC)[C@@H]2[C@@H]3[C@@H](NN[C@@H]3c4cc(C)cc(C)c4O)C(=O)N2CCCO |
| SMILES | OCCCN1C(=O)[C@H]2[C@@H]([C@H]1c1ccc(c(c1)OCC)OCCCC)[C@H](NN2)c1cc(C)cc(c1O)C |
| Gibbs energy | -1617.753432 |
| Thermal correction to Energy | 0.675937 |
| Thermal correction to Enthalpy | 0.676881 |
| Thermal correction to Gibbs energy | 0.568035 |
