| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(o1)C(F)(F)F)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4ccc(cc4)OC(F)F |
| Molar mass | 516.19217 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89236 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.544339 |
| InChI | InChI=1/C24H27F5N3O4/c1-14-10-17(19(35-14)24(27,28)29)21(34)32-12-18(23(13-32)6-8-30-9-7-23)20(33)31-11-15-2-4-16(5-3-15)36-22(25)26/h2-5,10,18,22H,6-9,11-13,30H2,1H3,(H,31,33)/t18-/m0/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1883.834626 |
| Input SMILES | FC(Oc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(oc1C(F)(F)F)C)F |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C24H27F5N3O4/c1-14-10-17(19(35-14)24(27,28)29)21(34)32-12-18(23(13-32)6-8-30-9-7-23)20(33)31-11-15-2-4-16(5-3-15)36-22(25)26/h2-5,10,18,22H,6-9,11-13,30H2,1H3,(H,31,33)/t18-/m0/s1 |
| Total Energy | -1883.803366 |
| Entropy | 3.412712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1883.802422 |
| Standard InChI Key | InChIKey=VEVPDTFYXCIFLH-SFHVURJKSA-N |
| Final Isomeric SMILES | Cc1oc(c(c1)C(=O)N2C[C@@H](C(=O)NCc3ccc(OC(F)F)cc3)C4(CC[NH2]CC4)C2)C(F)(F)F |
| SMILES | FC(Oc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1cc(oc1C(F)(F)F)C)F |
| Gibbs energy | -1883.904172 |
| Thermal correction to Energy | 0.575599 |
| Thermal correction to Enthalpy | 0.576543 |
| Thermal correction to Gibbs energy | 0.474793 |
