| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)N2C(=O)c3cc(ccc3[P@]2(=S)N4CCC(CC4)C(=O)OCC)N(C)C |
| Molar mass | 529.18003 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40881 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.598829 |
| InChI | InChI=1/C26H32N3O5PS/c1-5-33-25(31)18-7-9-20(10-8-18)29-24(30)22-17-21(27(3)4)11-12-23(22)35(29,36)28-15-13-19(14-16-28)26(32)34-6-2/h7-12,17,19H,5-6,13-16H2,1-4H3/t35-/m0/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2278.615306 |
| Input SMILES | CCOC(=O)C1CCN(CC1)[P@@]1(=S)c2ccc(cc2C(=O)N1c1ccc(cc1)C(=O)OCC)N(C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H32N3O5PS/c1-5-33-25(31)18-7-9-20(10-8-18)29-24(30)22-17-21(27(3)4)11-12-23(22)35(29,36)28-15-13-19(14-16-28)26(32)34-6-2/h7-12,17,19H,5-6,13-16H2,1-4H3/t35-/m0/s1 |
| Total Energy | -2278.581067 |
| Entropy | 3.599430D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2278.580122 |
| Standard InChI Key | InChIKey=XHFIKHYZOADTHU-DHUJRADRSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C]3[CH][C]([CH][CH][C]3[P@]2(=S)N4CC[C@H](CC4)C(=O)OCC)N(C)C |
| SMILES | CCOC(=O)[C@@H]1CC[N@](CC1)[P@]1(=S)N([C]2[CH][CH][C]([CH][CH]2)C(=O)OCC)C(=O)[C]2[C]1[CH][CH][C]([CH]2)N(C)C |
| Gibbs energy | -2278.687439 |
| Thermal correction to Energy | 0.633069 |
| Thermal correction to Enthalpy | 0.634013 |
| Thermal correction to Gibbs energy | 0.526696 |
