| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1OCc2ccc(cc2Cl)F)C[NH2+]Cc3ccc(cc3)F |
| Molar mass | 404.12289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66351 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.42099 |
| InChI | InChI=1/C22H21ClF2NO2/c1-27-22-10-16(13-26-12-15-2-6-18(24)7-3-15)4-9-21(22)28-14-17-5-8-19(25)11-20(17)23/h2-11H,12-14,26H2,1H3 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1707.205706 |
| Input SMILES | COc1cc(C[NH2+]Cc2ccc(cc2)F)ccc1OCc1ccc(cc1Cl)F |
| Number of orbitals | 466 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C22H21ClF2NO2/c1-27-22-10-16(13-26-12-15-2-6-18(24)7-3-15)4-9-21(22)28-14-17-5-8-19(25)11-20(17)23/h2-11H,12-14,26H2,1H3 |
| Total Energy | -1707.181662 |
| Entropy | 2.841690D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1707.180718 |
| Standard InChI Key | InChIKey=GSAGFQYMTMTKHM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][C](F)[CH][C]2Cl)C[NH2]C[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][C]1Cl)F)C[NH2]C[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1707.265443 |
| Thermal correction to Energy | 0.445034 |
| Thermal correction to Enthalpy | 0.445978 |
| Thermal correction to Gibbs energy | 0.361253 |
