| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1F)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)C(=O)NC |
| Molar mass | 405.23019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61753 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.545369 |
| InChI | InChI=1/C21H30FN4O3/c1-13-10-15(4-5-17(13)22)20(29)26-11-16(19(28)25-14(2)18(27)23-3)21(12-26)6-8-24-9-7-21/h4-5,10,14,16H,6-9,11-12,24H2,1-3H3,(H,23,27)(H,25,28)/t14-,16-/m0/s1/f/h23,25H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1353.841508 |
| Input SMILES | CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C)F)C |
| Number of orbitals | 495 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C21H30FN4O3/c1-13-10-15(4-5-17(13)22)20(29)26-11-16(19(28)25-14(2)18(27)23-3)21(12-26)6-8-24-9-7-21/h4-5,10,14,16H,6-9,11-12,24H2,1-3H3,(H,23,27)(H,25,28)/t14-,16-/m0/s1 |
| Total Energy | -1353.814385 |
| Entropy | 2.992621D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1353.813441 |
| Standard InChI Key | InChIKey=GWNYTMHGKORTMH-HOCLYGCPSA-N |
| Final Isomeric SMILES | CNC(=O)[C@H](C)NC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][C](F)[C](C)[CH]3 |
| SMILES | CNC(=O)[C@@H]([NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)C)F)C |
| Gibbs energy | -1353.902666 |
| Thermal correction to Energy | 0.572492 |
| Thermal correction to Enthalpy | 0.573437 |
| Thermal correction to Gibbs energy | 0.484211 |
