| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCCCCC(=O)[O-])C(F)(F)F)F |
| Molar mass | 473.19377 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32666 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.525996 |
| InChI | InChI=1/C22H27F4N3O4/c23-17-5-4-14(11-15(17)22(24,25)26)20(33)29-12-16(21(13-29)6-9-27-10-7-21)19(32)28-8-2-1-3-18(30)31/h4-5,11,16,27H,1-3,6-10,12-13H2,(H,28,32)(H,30,31)/t16-/m1/s1/f/h28,30H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1708.929158 |
| Input SMILES | [O-]C(=O)CCCCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)C(F)(F)F)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C22H27F4N3O4/c23-17-5-4-14(11-15(17)22(24,25)26)20(33)29-12-16(21(13-29)6-9-27-10-7-21)19(32)28-8-2-1-3-18(30)31/h4-5,11,16,27H,1-3,6-10,12-13H2,(H,28,32)(H,30,31)/t16-/m1/s1 |
| Total Energy | -1708.900682 |
| Entropy | 3.055844D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1708.899738 |
| Standard InChI Key | InChIKey=ORLWGMYOBYLBKJ-MRXNPFEDSA-N |
| Final Isomeric SMILES | OC(=O)CCCCNC(=O)[C@H]1CN(CC12CCNCC2)C(=O)[C]3[CH][CH][C](F)[C]([CH]3)C(F)(F)F |
| SMILES | OC(=O)CCCCNC(=O)[C@H]1CN(CC21CCNCC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)C(F)(F)F)F |
| Gibbs energy | -1708.990848 |
| Thermal correction to Energy | 0.554473 |
| Thermal correction to Enthalpy | 0.555417 |
| Thermal correction to Gibbs energy | 0.464307 |
