| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CNC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)C3CCOCC3)Oc4ccc(cc4)F |
| Molar mass | 448.26116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8978 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.627995 |
| InChI | InChI=1/C24H35FN3O4/c1-17(32-20-4-2-19(25)3-5-20)14-27-22(29)21-15-28(16-24(21)8-10-26-11-9-24)23(30)18-6-12-31-13-7-18/h2-5,17-18,21H,6-16,26H2,1H3,(H,27,29)/t17-,21+/m1/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1490.646572 |
| Input SMILES | C[C@@H](Oc1ccc(cc1)F)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)C1CCOCC1 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H35FN3O4/c1-17(32-20-4-2-19(25)3-5-20)14-27-22(29)21-15-28(16-24(21)8-10-26-11-9-24)23(30)18-6-12-31-13-7-18/h2-5,17-18,21H,6-16,26H2,1H3,(H,27,29)/t17-,21+/m1/s1 |
| Total Energy | -1490.618077 |
| Entropy | 3.158041D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1490.617132 |
| Standard InChI Key | InChIKey=CXZPMCKPSGUJNC-UTKZUKDTSA-N |
| Final Isomeric SMILES | C[C@H](CNC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)C3CCOCC3)O[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | C[C@@H](O[C]1[CH][CH][C]([CH][CH]1)F)C[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)C1CCOCC1 |
| Gibbs energy | -1490.711289 |
| Thermal correction to Energy | 0.65649 |
| Thermal correction to Enthalpy | 0.657434 |
| Thermal correction to Gibbs energy | 0.563278 |
