| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(c(n(n1)c2ccccc2)Oc3ccccc3C)CCC(=O)Nc4ccccc4F |
| Molar mass | 443.20091 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71332 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.513462 |
| InChI | InChI=1/C27H26FN3O2/c1-3-23-21(17-18-26(32)29-24-15-9-8-14-22(24)28)27(33-25-16-10-7-11-19(25)2)31(30-23)20-12-5-4-6-13-20/h4-16H,3,17-18H2,1-2H3,(H,29,32)/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1449.584291 |
| Input SMILES | CCc1nn(c(c1CCC(=O)Nc1ccccc1F)Oc1ccccc1C)c1ccccc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C27H26FN3O2/c1-3-23-21(17-18-26(32)29-24-15-9-8-14-22(24)28)27(33-25-16-10-7-11-19(25)2)31(30-23)20-12-5-4-6-13-20/h4-16H,3,17-18H2,1-2H3,(H,29,32) |
| Total Energy | -1449.556064 |
| Entropy | 3.200973D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.55512 |
| Standard InChI Key | InChIKey=OLMUWBRFRDOOIC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](O[C]3[CH][CH][CH][CH][C]3C)[C]1CCC(=O)N[C]4[CH][CH][CH][CH][C]4F |
| SMILES | CC[C]1[N][N@@]([C]([C]1CCC(=O)N[C]1[CH][CH][CH][CH][C]1F)O[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1449.650557 |
| Thermal correction to Energy | 0.541689 |
| Thermal correction to Enthalpy | 0.542633 |
| Thermal correction to Gibbs energy | 0.447196 |
