| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1O[C@H](CC[NH+]2CCN(CC2)c3ccc(cc3)F)c4ccc(cc4)F)F |
| Molar mass | 441.21537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6227 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.53546 |
| InChI | InChI=1/C26H28F3N2O/c1-19-18-23(29)8-11-25(19)32-26(20-2-4-21(27)5-3-20)12-13-30-14-16-31(17-15-30)24-9-6-22(28)7-10-24/h2-11,18,26,30H,12-17H2,1H3/t26-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1482.194942 |
| Input SMILES | Fc1ccc(cc1)[C@H](Oc1ccc(cc1C)F)CC[NH+]1CCN(CC1)c1ccc(cc1)F |
| Number of orbitals | 536 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C26H28F3N2O/c1-19-18-23(29)8-11-25(19)32-26(20-2-4-21(27)5-3-20)12-13-30-14-16-31(17-15-30)24-9-6-22(28)7-10-24/h2-11,18,26,30H,12-17H2,1H3/t26-/m1/s1 |
| Total Energy | -1482.168251 |
| Entropy | 3.034010D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.167307 |
| Standard InChI Key | InChIKey=JPAQUMPTSBVINQ-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](F)[CH][CH][C]1O[C@H](CC[NH]2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@H](O[C]1[CH][CH][C]([CH][C]1C)F)CC[NH]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1482.257766 |
| Thermal correction to Energy | 0.562151 |
| Thermal correction to Enthalpy | 0.563095 |
| Thermal correction to Gibbs energy | 0.472636 |
