| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1O)Br)[C@@H]2C(=C(C(=O)N2CCOCCO)[O-])C(=O)c3ccc(cc3)F |
| Molar mass | 508.04072 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05507 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.423772 |
| InChI | InChI=1/C22H20BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28H,6-9H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4092.129082 |
| Input SMILES | OCCOCCN1C(=O)C(=C([C@H]1c1cc(Br)c(c(c1)OC)O)C(=O)c1ccc(cc1)F)[O-] |
| Number of orbitals | 535 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H20BrFNO7/c1-31-16-11-13(10-15(23)20(16)28)18-17(19(27)12-2-4-14(24)5-3-12)21(29)22(30)25(18)6-8-32-9-7-26/h2-5,10-11,18,26,28H,6-9H2,1H3/t18-/m1/s1 |
| Total Energy | -4092.099913 |
| Entropy | 3.205031D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4092.098969 |
| Standard InChI Key | InChIKey=SBNFHAQFLZJMJC-GOSISDBHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](Br)[C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2CCOCCO |
| SMILES | OCCOCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H]1[C]1[CH][C]([C]([C]([CH]1)OC)O)Br)=O |
| Gibbs energy | -4092.194527 |
| Thermal correction to Energy | 0.452942 |
| Thermal correction to Enthalpy | 0.453886 |
| Thermal correction to Gibbs energy | 0.358328 |
