| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)O[C@@H](C)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccccc4C(F)(F)F |
| Molar mass | 504.2474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96366 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.622314 |
| InChI | InChI=1/C27H33F3N3O3/c1-18-7-9-20(10-8-18)36-19(2)15-32-24(34)23-16-33(17-26(23)11-13-31-14-12-26)25(35)21-5-3-4-6-22(21)27(28,29)30/h3-10,19,23H,11-17,31H2,1-2H3,(H,32,34)/t19-,23+/m0/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1727.148958 |
| Input SMILES | C[C@H](Oc1ccc(cc1)C)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1C(F)(F)F |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H33F3N3O3/c1-18-7-9-20(10-8-18)36-19(2)15-32-24(34)23-16-33(17-26(23)11-13-31-14-12-26)25(35)21-5-3-4-6-22(21)27(28,29)30/h3-10,19,23H,11-17,31H2,1-2H3,(H,32,34)/t19-,23+/m0/s1 |
| Total Energy | -1727.117548 |
| Entropy | 3.309073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1727.116604 |
| Standard InChI Key | InChIKey=ZFYPBTVUGLXZLH-WMZHIEFXSA-N |
| Final Isomeric SMILES | C[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3ccccc3C(F)(F)F)Oc4ccc(C)cc4 |
| SMILES | C[C@H](Oc1ccc(cc1)C)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccccc1C(F)(F)F |
| Gibbs energy | -1727.215264 |
| Thermal correction to Energy | 0.653724 |
| Thermal correction to Enthalpy | 0.654668 |
| Thermal correction to Gibbs energy | 0.556008 |
