| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1)F)[NH+]2CCC(CC2)C(=O)NCc3ccccc3 |
| Molar mass | 384.20873 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60774 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.502714 |
| InChI | InChI=1/C22H27FN3O2/c1-16(21(27)25-20-9-7-19(23)8-10-20)26-13-11-18(12-14-26)22(28)24-15-17-5-3-2-4-6-17/h2-10,16,18,26H,11-15H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1260.680098 |
| Input SMILES | Fc1ccc(cc1)NC(=O)[C@H]([NH+]1CCC(CC1)C(=O)NCc1ccccc1)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C22H27FN3O2/c1-16(21(27)25-20-9-7-19(23)8-10-20)26-13-11-18(12-14-26)22(28)24-15-17-5-3-2-4-6-17/h2-10,16,18,26H,11-15H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1 |
| Total Energy | -1260.65567 |
| Entropy | 2.917323D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1260.654726 |
| Standard InChI Key | InChIKey=QAHNGXMSIREWHX-MRXNPFEDSA-N |
| Final Isomeric SMILES | C[C@@H]([NH]1CC[C@H](CC1)C(=O)NC[C]2[CH][CH][CH][CH][CH]2)C(=O)N[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)[C@H]([NH]1CC[C@H](CC1)[C]([NH]C[C]1[CH][CH][CH][CH][CH]1)=O)C |
| Gibbs energy | -1260.741706 |
| Thermal correction to Energy | 0.527142 |
| Thermal correction to Enthalpy | 0.528086 |
| Thermal correction to Gibbs energy | 0.441106 |
