| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1[C@]2(c3ccccc3C(=O)O2)c4cc(c(cc4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O |
| Molar mass | 508.16509 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.6409 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.555111 |
| InChI | InChI=1/C28H29O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3/t28-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1941.45749 |
| Input SMILES | Cc1cc(OP(=O)([O-])[O-])c(cc1[C@]1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H29O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3/t28-/m1/s1 |
| Total Energy | -1941.424685 |
| Entropy | 3.357505D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1941.423741 |
| Standard InChI Key | InChIKey=YRMXFWMYLIRAON-MUUNZHRXSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](O)[C]([CH][C]1[C@@]2(OC(=O)[C]3[CH][CH][CH][CH][C]23)[C]4[CH][C]([C]([CH][C]4C)O[P]([O])([O])=O)C(C)C)C(C)C |
| SMILES | C[C]1[CH][C]([O][P]([O])([O])=O)[C]([CH][C]1[C@]1(OC(=O)[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][C]([C]([CH][C]1C)O)C(C)C)C(C)C |
| Gibbs energy | -1941.523845 |
| Thermal correction to Energy | 0.587916 |
| Thermal correction to Enthalpy | 0.58886 |
| Thermal correction to Gibbs energy | 0.488755 |
