| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cccc1[C@H](CNC(=O)C(=O)Nc2ccc(c(c2)F)F)[NH+]3CCc4ccccc4C3 |
| Molar mass | 439.19456 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59603 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.501887 |
| InChI | InChI=1/C24H25F2N4O2/c1-29-11-4-7-21(29)22(30-12-10-16-5-2-3-6-17(16)15-30)14-27-23(31)24(32)28-18-8-9-19(25)20(26)13-18/h2-9,11,13,22,30H,10,12,14-15H2,1H3,(H,27,31)(H,28,32)/t22-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1489.107609 |
| Input SMILES | O=C(C(=O)NC[C@@H](c1cccn1C)[NH+]1CCc2c(C1)cccc2)Nc1ccc(c(c1)F)F |
| Number of orbitals | 530 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H25F2N4O2/c1-29-11-4-7-21(29)22(30-12-10-16-5-2-3-6-17(16)15-30)14-27-23(31)24(32)28-18-8-9-19(25)20(26)13-18/h2-9,11,13,22,30H,10,12,14-15H2,1H3,(H,27,31)(H,28,32)/t22-/m0/s1 |
| Total Energy | -1489.081203 |
| Entropy | 2.984203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1489.080259 |
| Standard InChI Key | InChIKey=OBLFTPPGHRXBGL-QFIPXVFZSA-N |
| Final Isomeric SMILES | CN1C=C[CH][C]1[C@H](CNC(=O)C(=O)N[C]2[CH][CH][C](F)[C](F)[CH]2)[NH]3CC[C]4[CH][CH][CH][CH][C]4C3 |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([C]([CH]1)F)F)C(=O)NC[C@@H]([C]1[CH][CH]=[CH][N]1C)[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1489.169233 |
| Thermal correction to Energy | 0.528293 |
| Thermal correction to Enthalpy | 0.529238 |
| Thermal correction to Gibbs energy | 0.440263 |
