| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)NC[C@@H](COc2ccc(cc2)F)O)OC[C@@H]3CCCO3 |
| Molar mass | 389.16385 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83359 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.458658 |
| InChI | InChI=1/C21H24FNO5/c22-16-5-9-19(10-6-16)27-13-17(24)12-23-21(25)15-3-7-18(8-4-15)28-14-20-2-1-11-26-20/h3-10,17,20,24H,1-2,11-14H2,(H,23,25)/t17-,20-/m0/s1/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1336.932753 |
| Input SMILES | O[C@H](COc1ccc(cc1)F)CNC(=O)c1ccc(cc1)OC[C@@H]1CCCO1 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H24FNO5/c22-16-5-9-19(10-6-16)27-13-17(24)12-23-21(25)15-3-7-18(8-4-15)28-14-20-2-1-11-26-20/h3-10,17,20,24H,1-2,11-14H2,(H,23,25)/t17-,20-/m0/s1 |
| Total Energy | -1336.907783 |
| Entropy | 2.939829D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1336.906838 |
| Standard InChI Key | InChIKey=PGMNAVGDWNTWKY-PXNSSMCTSA-N |
| Final Isomeric SMILES | O[C@@H](CNC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]2CCCO2)CO[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | O[C@H](CO[C]1[CH][CH][C]([CH][CH]1)F)CNC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]1CCCO1 |
| Gibbs energy | -1336.994489 |
| Thermal correction to Energy | 0.483629 |
| Thermal correction to Enthalpy | 0.484573 |
| Thermal correction to Gibbs energy | 0.396923 |
