| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[NH2+]CC[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O |
| Molar mass | 395.15581 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80691 |
| Number of basis functions | 447 |
| Zero Point Vibrational Energy | 0.409401 |
| InChI | InChI=1/C18H21F6N2O/c1-16(2,3)25-8-7-13(27)11-9-14(18(22,23)24)26-15-10(11)5-4-6-12(15)17(19,20)21/h4-6,9,13,27H,7-8,25H2,1-3H3/t13-/m0/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1473.662556 |
| Input SMILES | O[C@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)CC[NH2+]C(C)(C)C |
| Number of orbitals | 447 |
| Number of virtual orbitals | 345 |
| Standard InChI | InChI=1S/C18H21F6N2O/c1-16(2,3)25-8-7-13(27)11-9-14(18(22,23)24)26-15-10(11)5-4-6-12(15)17(19,20)21/h4-6,9,13,27H,7-8,25H2,1-3H3/t13-/m0/s1 |
| Total Energy | -1473.637955 |
| Entropy | 2.814959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1473.637011 |
| Standard InChI Key | InChIKey=PCUUDNVTTQBWFA-ZDUSSCGKSA-N |
| Final Isomeric SMILES | CC(C)(C)[NH2]CC[C@H](O)C1=C[C]([N][C]2[C]1C=CC=C2C(F)(F)F)C(F)(F)F |
| SMILES | O[C@H]([C]1=[CH][C]([N][C]2[C]1[CH]=[CH][CH]=[C]2C(F)(F)F)C(F)(F)F)CC[NH2]C(C)(C)C |
| Gibbs energy | -1473.720939 |
| Thermal correction to Energy | 0.434002 |
| Thermal correction to Enthalpy | 0.434946 |
| Thermal correction to Gibbs energy | 0.351017 |
