| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c2[nH]c1ccccc1c2[C@H]4CCCN(Cc3ccc(/C=C/C(=O)NO)cc3F)C4 |
| Molar mass | 449.24786 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.22186 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.589113 |
| InChI | InChI=1/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1/f/h30H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1452.931193 |
| Input SMILES | ONC(=O)/C=C/c1ccc(c(c1)F)CN1CCC[C@@H](C1)c1c2ccccc2[nH]c1C(C)(C)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1 |
| Total Energy | -1452.901701 |
| Entropy | 3.156666D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1452.900757 |
| Standard InChI Key | InChIKey=ILQPFWGPYWQTHJ-RPAADVPWSA-N |
| Final Isomeric SMILES | CC(C)(C)C1=C([C]2[CH][CH][CH][CH][C]2N1)[C@H]3CCCN(C[C]4[CH][CH][C]([CH][C]4F)/C=C/C(=O)NO)C3 |
| SMILES | ONC(=O)/C=C/[C]1[CH][CH][C]([C]([CH]1)F)CN1CCC[C@@H](C1)[C]1[C]2[CH][CH][CH][CH][C]2NC=1C(C)(C)C |
| Gibbs energy | -1452.994873 |
| Thermal correction to Energy | 0.618605 |
| Thermal correction to Enthalpy | 0.619549 |
| Thermal correction to Gibbs energy | 0.525433 |
