| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc2c(cc1Cc3ccccc3)[C@H]4CO[P@](=O)(NN4CC2)c5ccccc5O |
| Molar mass | 450.17085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61481 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.520741 |
| InChI | InChI=1/C25H27N2O4P/c1-2-30-24-16-19-12-13-27-22(21(19)15-20(24)14-18-8-4-3-5-9-18)17-31-32(29,26-27)25-11-7-6-10-23(25)28/h3-11,15-16,22,28H,2,12-14,17H2,1H3,(H,26,29)/t22-,32+/m1/s1/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1711.016348 |
| Input SMILES | CCOc1cc2CCN3[C@@H](c2cc1Cc1ccccc1)CO[P@](=O)(N3)c1ccccc1O |
| Number of orbitals | 538 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C25H27N2O4P/c1-2-30-24-16-19-12-13-27-22(21(19)15-20(24)14-18-8-4-3-5-9-18)17-31-32(29,26-27)25-11-7-6-10-23(25)28/h3-11,15-16,22,28H,2,12-14,17H2,1H3,(H,26,29)/t22-,32+/m1/s1 |
| Total Energy | -1710.990212 |
| Entropy | 2.928392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1710.989268 |
| Standard InChI Key | InChIKey=VIGNMZINKLOJQJ-KCEHZKJRSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]2CCN3N[P@@](=O)(OC[C@@H]3[C]2[CH][C]1C[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][C]5O |
| SMILES | CCO[C]1[CH][C]2[C]([CH][C]1C[C]1[CH][CH][CH][CH][CH]1)[C@@H]1[N@@](CC2)N[P@@](=O)(OC1)[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1711.076578 |
| Thermal correction to Energy | 0.546876 |
| Thermal correction to Enthalpy | 0.54782 |
| Thermal correction to Gibbs energy | 0.46051 |
