| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(o1)C(F)(F)F)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4cccc(c4)OC(F)F |
| Molar mass | 516.19217 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33318 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.544296 |
| InChI | InChI=1/C24H27F5N3O4/c1-14-9-17(19(35-14)24(27,28)29)21(34)32-12-18(23(13-32)5-7-30-8-6-23)20(33)31-11-15-3-2-4-16(10-15)36-22(25)26/h2-4,9-10,18,22H,5-8,11-13,30H2,1H3,(H,31,33)/t18-/m1/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1883.840823 |
| Input SMILES | FC(Oc1cccc(c1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cc(oc1C(F)(F)F)C)F |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C24H27F5N3O4/c1-14-9-17(19(35-14)24(27,28)29)21(34)32-12-18(23(13-32)5-7-30-8-6-23)20(33)31-11-15-3-2-4-16(10-15)36-22(25)26/h2-4,9-10,18,22H,5-8,11-13,30H2,1H3,(H,31,33)/t18-/m1/s1 |
| Total Energy | -1883.809481 |
| Entropy | 3.469898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1883.808536 |
| Standard InChI Key | InChIKey=WPSZDAAAVPGONG-GOSISDBHSA-N |
| Final Isomeric SMILES | Cc1oc(c(c1)C(=O)N2C[C@H](C(=O)NC[C]3[CH][CH][CH][C]([CH]3)OC(F)F)C4(CC[NH2]CC4)C2)C(F)(F)F |
| SMILES | FC(O[C]1[CH][CH][CH][C]([CH]1)C[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH]=C(OC=1C(F)(F)F)C)F |
| Gibbs energy | -1883.911991 |
| Thermal correction to Energy | 0.575638 |
| Thermal correction to Enthalpy | 0.576583 |
| Thermal correction to Gibbs energy | 0.473128 |
