| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)/[NH+]=c\2/c(cc3c(cnc(c3o2)C)CO)C(=O)Nc4cccc(c4)C(F)(F)F |
| Molar mass | 518.32057 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.45836 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.745558 |
| InChI | InChI=1/C26H43F3N3O4/c1-3-35-20-9-7-18(8-10-20)32-25-22(12-21-16(14-33)13-30-15(2)23(21)36-25)24(34)31-19-6-4-5-17(11-19)26(27,28)29/h15-23,30,32-33H,3-14H2,1-2H3,(H,31,34)/t15-,16+,17+,18-,19+,20-,21-,22+,23-/m1/s1/f/h31H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1769.846747 |
| Input SMILES | CCOc1ccc(cc1)/[NH+]=c/1\oc2c(C)ncc(c2cc1C(=O)Nc1cccc(c1)C(F)(F)F)CO |
| Number of orbitals | 626 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C26H43F3N3O4/c1-3-35-20-9-7-18(8-10-20)32-25-22(12-21-16(14-33)13-30-15(2)23(21)36-25)24(34)31-19-6-4-5-17(11-19)26(27,28)29/h15-23,30,32-33H,3-14H2,1-2H3,(H,31,34)/t15-,16+,17+,18-,19+,20-,21-,22+,23-/m1/s1 |
| Total Energy | -1769.812691 |
| Entropy | 3.546336D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1769.811747 |
| Standard InChI Key | InChIKey=OODAZDQWPPPERR-GCOSDIIVSA-N |
| Final Isomeric SMILES | CCO[C@@H]1CC[C@H](CC1)N[C]2O[C@@H]3[C@@H](C)NC[C@@H](CO)[C@H]3C[C@H]2C(=O)N[C@H]4CCC[C@@H](C4)C(F)(F)F |
| SMILES | CCO[C@@H]1CC[C@H](CC1)[NH][C]1[O][C@@H]2[C@@H](C)NC[C@H]([C@H]2C[C@H]1[C]([NH][C@H]1CCC[C@@H](C1)C(F)(F)F)=O)CO |
| Gibbs energy | -1769.917481 |
| Thermal correction to Energy | 0.779614 |
| Thermal correction to Enthalpy | 0.780558 |
| Thermal correction to Gibbs energy | 0.674824 |
