| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)[C@@H]2C[C@H](n3c(cc(n3)C(=O)N4CC[NH+](CC4)C56CC7CC(C5)CC(C7)C6)N2)C(F)(F)F |
| Molar mass | 504.25864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65427 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.632009 |
| InChI | InChI=1/C26H33F3N5O2/c27-26(28,29)22-11-19(21-2-1-7-36-21)30-23-12-20(31-34(22)23)24(35)32-3-5-33(6-4-32)25-13-16-8-17(14-25)10-18(9-16)15-25/h1-2,7,12,16-19,22,30,33H,3-6,8-11,13-15H2/t16-,17+,18-,19-,22-,25-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1723.25679 |
| Input SMILES | O=C(c1nn2c(c1)N[C@@H](C[C@H]2C(F)(F)F)c1ccco1)N1CC[NH+](CC1)C12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H33F3N5O2/c27-26(28,29)22-11-19(21-2-1-7-36-21)30-23-12-20(31-34(22)23)24(35)32-3-5-33(6-4-32)25-13-16-8-17(14-25)10-18(9-16)15-25/h1-2,7,12,16-19,22,30,33H,3-6,8-11,13-15H2/t16-,17+,18-,19-,22-,25-/m0/s1 |
| Total Energy | -1723.229388 |
| Entropy | 3.047560D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1723.228444 |
| Standard InChI Key | InChIKey=JSFPLUPCKVHOHR-OLNKYOJKSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@@H]1C[C@H](N[C]2[CH][C]([N]N12)C(=O)N3CC[NH](CC3)C45CC6CC(CC(C6)C4)C5)c7occc7 |
| SMILES | O=C([C]1[CH][C]2[N@@]([N]1)[C@@H](C[C@H](N2)C1=[CH][CH]=CO1)C(F)(F)F)N1CC[N@H](CC1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1723.319307 |
| Thermal correction to Energy | 0.659412 |
| Thermal correction to Enthalpy | 0.660356 |
| Thermal correction to Gibbs energy | 0.569492 |
