| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1C)OC3(CC[NH+](CC3)C[C@@H](c4c([nH]c5c4cc(cc5)F)C)O)C[C@H]2O |
| Molar mass | 439.2397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24774 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.587592 |
| InChI | InChI=1/C26H32FN2O3/c1-15-10-20-22(30)13-26(32-24(20)11-16(15)2)6-8-29(9-7-26)14-23(31)25-17(3)28-21-5-4-18(27)12-19(21)25/h4-5,10-12,22-23,28-31H,6-9,13-14H2,1-3H3/t22-,23+/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1435.363939 |
| Input SMILES | Fc1ccc2c(c1)c(c([nH]2)C)[C@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1c(O2)cc(c(c1)C)C)O |
| Number of orbitals | 544 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C26H32FN2O3/c1-15-10-20-22(30)13-26(32-24(20)11-16(15)2)6-8-29(9-7-26)14-23(31)25-17(3)28-21-5-4-18(27)12-19(21)25/h4-5,10-12,22-23,28-31H,6-9,13-14H2,1-3H3/t22-,23+/m1/s1 |
| Total Energy | -1435.336079 |
| Entropy | 2.982660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1435.335135 |
| Standard InChI Key | InChIKey=FLRWPQSHXXHNJD-PKTZIBPZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2OC3(CC[NH](CC3)C[C@H](O)C4=C(C)N[C]5[CH][CH][C](F)[CH][C]45)C[C@@H](O)[C]2[CH][C]1C |
| SMILES | O[C@H]([C]1=C(C)N[C]2[C]1[CH][C]([CH][CH]2)F)C[NH]1CC[C@]2(CC1)C[C@@H](O)[C]1[C]([CH][C]([C]([CH]1)C)C)O2 |
| Gibbs energy | -1435.424063 |
| Thermal correction to Energy | 0.615453 |
| Thermal correction to Enthalpy | 0.616397 |
| Thermal correction to Gibbs energy | 0.527468 |
