| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H]1[C@H]2[C@H](C(=O)N(C2=O)CCc3ccc(c(c3)OC)OC)[C@@]4([NH2+]1)c5cc(ccc5NC4=O)F |
| Molar mass | 496.22477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.46213 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.596777 |
| InChI | InChI=1/C27H31FN3O5/c1-14(2)11-19-22-23(27(30-19)17-13-16(28)6-7-18(17)29-26(27)34)25(33)31(24(22)32)10-9-15-5-8-20(35-3)21(12-15)36-4/h5-8,12-14,19,22-23H,9-11,30H2,1-4H3,(H,29,34)/t19-,22-,23+,27-/m0/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1676.824755 |
| Input SMILES | COc1cc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@]2([NH2+][C@H]3CC(C)C)C(=O)Nc3c2cc(F)cc3)ccc1OC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H31FN3O5/c1-14(2)11-19-22-23(27(30-19)17-13-16(28)6-7-18(17)29-26(27)34)25(33)31(24(22)32)10-9-15-5-8-20(35-3)21(12-15)36-4/h5-8,12-14,19,22-23H,9-11,30H2,1-4H3,(H,29,34)/t19-,22-,23+,27-/m0/s1 |
| Total Energy | -1676.793169 |
| Entropy | 3.360288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1676.792225 |
| Standard InChI Key | InChIKey=ZSLAUCIFXVHXTG-JVGMMHMTSA-N |
| Final Isomeric SMILES | COc1ccc(CCN2C(=O)[C@H]3[C@H](CC(C)C)[NH2][C@@]4([C@H]3C2=O)C(=O)Nc5ccc(F)cc45)cc1OC |
| SMILES | COc1cc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@]2([NH2][C@H]3CC(C)C)C(=O)Nc3c2cc(F)cc3)ccc1OC |
| Gibbs energy | -1676.892412 |
| Thermal correction to Energy | 0.628363 |
| Thermal correction to Enthalpy | 0.629307 |
| Thermal correction to Gibbs energy | 0.52912 |
