| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccc(c4F)Cl |
| Molar mass | 472.21671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95522 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.592579 |
| InChI | InChI=1/C26H32ClFN3O2/c1-3-18-7-9-19(10-8-18)17(2)30-24(32)21-15-31(16-26(21)11-13-29-14-12-26)25(33)20-5-4-6-22(27)23(20)28/h4-10,17,21H,3,11-16,29H2,1-2H3,(H,30,32)/t17-,21+/m1/s1/f/h30H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1874.453134 |
| Input SMILES | CCc1ccc(cc1)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccc(c1F)Cl)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C26H32ClFN3O2/c1-3-18-7-9-19(10-8-18)17(2)30-24(32)21-15-31(16-26(21)11-13-29-14-12-26)25(33)20-5-4-6-22(27)23(20)28/h4-10,17,21H,3,11-16,29H2,1-2H3,(H,30,32)/t17-,21+/m1/s1 |
| Total Energy | -1874.423844 |
| Entropy | 3.173000D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1874.4229 |
| Standard InChI Key | InChIKey=LFRHLALPGLRILZ-UTKZUKDTSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][CH][C](Cl)[C]4F |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H]([NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][C]([C]1F)Cl)C |
| Gibbs energy | -1874.517503 |
| Thermal correction to Energy | 0.621868 |
| Thermal correction to Enthalpy | 0.622813 |
| Thermal correction to Gibbs energy | 0.52821 |
