| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N5CCN(c4cc(c3ccc(Sc2ccc1OCCOc1c2)c(C(F)(F)F)c3)ccn4)CC5 |
| Molar mass | 515.14905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54541 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.503661 |
| InChI | InChI=1/C26H24F3N3O3S/c1-17(33)31-8-10-32(11-9-31)25-15-19(6-7-30-25)18-2-5-24(21(14-18)26(27,28)29)36-20-3-4-22-23(16-20)35-13-12-34-22/h2-7,14-16H,8-13H2,1H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2081.827717 |
| Input SMILES | CC(=O)N1CCN(CC1)c1nccc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccc2c(c1)OCCO2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H24F3N3O3S/c1-17(33)31-8-10-32(11-9-31)25-15-19(6-7-30-25)18-2-5-24(21(14-18)26(27,28)29)36-20-3-4-22-23(16-20)35-13-12-34-22/h2-7,14-16H,8-13H2,1H3 |
| Total Energy | -2081.798472 |
| Entropy | 3.228677D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2081.797528 |
| Standard InChI Key | InChIKey=BVXBVMYTIQBMPV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=O)N1CCN(CC1)c2cc(ccn2)c3ccc(Sc4ccc5OCCOc5c4)c(c3)C(F)(F)F |
| SMILES | CC(=O)N1CCN(CC1)c1nccc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccc2c(c1)OCCO2 |
| Gibbs energy | -2081.893791 |
| Thermal correction to Energy | 0.532906 |
| Thermal correction to Enthalpy | 0.53385 |
| Thermal correction to Gibbs energy | 0.437587 |
