| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOC[C@@H](CNc1ccc(cc1)n2c(nc(n2)OCc3ccc(cc3)F)c4cccc(c4)F)O |
| Molar mass | 492.1973 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48011 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.53019 |
| InChI | InChI=1/C27H30F2N4O3/c1-2-14-35-18-25(34)16-30-23-10-12-24(13-11-23)33-26(20-4-3-5-22(29)15-20)31-27(32-33)36-17-19-6-8-21(28)9-7-19/h2-13,15,25-27,30-32,34H,1,14,16-18H2/t25-,26-,27+/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1678.252554 |
| Input SMILES | C=CCOC[C@@H](CNc1ccc(cc1)n1nc(nc1c1cccc(c1)F)OCc1ccc(cc1)F)O |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H30F2N4O3/c1-2-14-35-18-25(34)16-30-23-10-12-24(13-11-23)33-26(20-4-3-5-22(29)15-20)31-27(32-33)36-17-19-6-8-21(28)9-7-19/h2-13,15,25-27,30-32,34H,1,14,16-18H2/t25-,26-,27+/m1/s1 |
| Total Energy | -1678.221657 |
| Entropy | 3.444642D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1678.220713 |
| Standard InChI Key | InChIKey=CCFKEHBJQDTUEJ-PFBJBMPXSA-N |
| Final Isomeric SMILES | O[C@H](CNc1ccc(cc1)N2N[C@H](N[C@H]2c3cccc(F)c3)OCc4ccc(F)cc4)COCC=C |
| SMILES | C=CCOC[C@@H](CNc1ccc(cc1)N1N[C@H](N[C@H]1c1cccc(c1)F)OCc1ccc(cc1)F)O |
| Gibbs energy | -1678.323415 |
| Thermal correction to Energy | 0.561087 |
| Thermal correction to Enthalpy | 0.562031 |
| Thermal correction to Gibbs energy | 0.459329 |
