| 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)c5ccccc5O |
| Molar mass | 453.19432 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36283 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.560902 |
| InChI | InChI=1/C25H30N2O4P/c1-2-30-24-15-21-16-27-22(14-19(21)13-20(24)12-18-8-4-3-5-9-18)17-31-32(29,26-27)25-11-7-6-10-23(25)28/h3-11,13,15,19,21-22,27-28H,2,12,14,16-17H2,1H3,(H,26,29)/t19-,21-,22-,32+/m0/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1712.483407 |
| Input SMILES | CCOC1=C[C@H]2C[NH+]3N[P@](=O)(OC[C@@H]3C[C@@H]2C=C1Cc1ccccc1)c1ccccc1O |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H30N2O4P/c1-2-30-24-15-21-16-27-22(14-19(21)13-20(24)12-18-8-4-3-5-9-18)17-31-32(29,26-27)25-11-7-6-10-23(25)28/h3-11,13,15,19,21-22,27-28H,2,12,14,16-17H2,1H3,(H,26,29)/t19-,21-,22-,32+/m0/s1 |
| Total Energy | -1712.456625 |
| Entropy | 2.923696D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1712.45568 |
| Standard InChI Key | InChIKey=ORWFGLBYIPUNCC-TZYIJNIBSA-N |
| Final Isomeric SMILES | CCOC1=C[C@H]2C[NH]3N[P@](=O)(OC[C@@H]3C[C@@H]2C=C1C[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][C]5O |
| 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]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -1712.54285 |
| Thermal correction to Energy | 0.587685 |
| Thermal correction to Enthalpy | 0.588629 |
| Thermal correction to Gibbs energy | 0.50146 |
