| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC1=C[C@H]2C[NH+]3[C@@H](C[C@@H]2C=C1Cc4ccccc4)CO[P@@](=O)(N3)Cc5ccccc5 |
| Molar mass | 451.21506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1144 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.586182 |
| InChI | InChI=1/C26H32N2O3P/c1-2-30-26-16-24-17-28-25(15-22(24)14-23(26)13-20-9-5-3-6-10-20)18-31-32(29,27-28)19-21-11-7-4-8-12-21/h3-12,14,16,22,24-25,28H,2,13,15,17-19H2,1H3,(H,27,29)/t22-,24-,25-,32+/m0/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1676.630893 |
| Input SMILES | CCOC1=C[C@H]2C[NH+]3N[P@](=O)(OC[C@@H]3C[C@@H]2C=C1Cc1ccccc1)Cc1ccccc1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H32N2O3P/c1-2-30-26-16-24-17-28-25(15-22(24)14-23(26)13-20-9-5-3-6-10-20)18-31-32(29,27-28)19-21-11-7-4-8-12-21/h3-12,14,16,22,24-25,28H,2,13,15,17-19H2,1H3,(H,27,29)/t22-,24-,25-,32+/m0/s1 |
| Total Energy | -1676.603927 |
| Entropy | 2.993728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1676.602983 |
| Standard InChI Key | InChIKey=UDAULNFGVFAMHJ-GHUNEDCQSA-N |
| Final Isomeric SMILES | CCOC1=C[C@H]2C[NH]3N[P@@](=O)(C[C]4[CH][CH][CH][CH][CH]4)OC[C@@H]3C[C@@H]2C=C1C[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCOC1=C[C@H]2C[N@H]3N[P@](=O)(OC[C@@H]3C[C@@H]2C=C1C[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1676.692241 |
| Thermal correction to Energy | 0.613148 |
| Thermal correction to Enthalpy | 0.614093 |
| Thermal correction to Gibbs energy | 0.524834 |
