| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)F)NC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]3CCN(CC3)c4ccc(cc4)F |
| Molar mass | 455.18947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4265 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.5076 |
| InChI | InChI=1/C24H25F2N4O3/c25-17-6-8-20(9-7-17)29-10-12-30(13-11-29)21(22-5-2-14-33-22)16-27-23(31)24(32)28-19-4-1-3-18(26)15-19/h1-9,14-15,21,30H,10-13,16H2,(H,27,31)(H,28,32)/t21-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1563.951938 |
| Input SMILES | Fc1ccc(cc1)N1CC[NH+](CC1)[C@H](c1ccco1)CNC(=O)C(=O)Nc1cccc(c1)F |
| Number of orbitals | 545 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H25F2N4O3/c25-17-6-8-20(9-7-17)29-10-12-30(13-11-29)21(22-5-2-14-33-22)16-27-23(31)24(32)28-19-4-1-3-18(26)15-19/h1-9,14-15,21,30H,10-13,16H2,(H,27,31)(H,28,32)/t21-/m0/s1 |
| Total Energy | -1563.925185 |
| Entropy | 3.042797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1563.924241 |
| Standard InChI Key | InChIKey=QMODEEIEZLDPDA-NRFANRHFSA-N |
| Final Isomeric SMILES | [O][C](NC[C@H]([NH]1CCN(CC1)[C]2[CH][CH][C](F)[CH][CH]2)c3occc3)C(=O)N[C]4[CH][CH][CH][C](F)[CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[NH](CC1)[C@H](C1=[CH][CH]=CO1)C[NH][C]([O])[C]([NH][C]1[CH][CH][CH][C]([CH]1)F)=O |
| Gibbs energy | -1564.014962 |
| Thermal correction to Energy | 0.534353 |
| Thermal correction to Enthalpy | 0.535297 |
| Thermal correction to Gibbs energy | 0.444576 |
