| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)N(C[C@@H]2C=c3ccc(cc3=[NH+]C2=O)OC)C(=O)c4ccc(cc4)F |
| Molar mass | 431.1771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.68035 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.484444 |
| InChI | InChI=1/C26H24FN2O3/c1-16-5-4-6-24(17(16)2)29(26(31)18-7-10-21(27)11-8-18)15-20-13-19-9-12-22(32-3)14-23(19)28-25(20)30/h4-14,20H,15H2,1-3H3,(H,28,30)/t20-/m0/s1/f/h28H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1430.809808 |
| Input SMILES | COc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(c1cccc(c1C)C)C(=O)c1ccc(cc1)F |
| Number of orbitals | 528 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C26H24FN2O3/c1-16-5-4-6-24(17(16)2)29(26(31)18-7-10-21(27)11-8-18)15-20-13-19-9-12-22(32-3)14-23(19)28-25(20)30/h4-14,20H,15H2,1-3H3,(H,28,30)/t20-/m0/s1 |
| Total Energy | -1430.78325 |
| Entropy | 2.917625D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1430.782305 |
| Standard InChI Key | InChIKey=NSUQVBJYXDDVDA-FQEVSTJZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2NC(=O)[C@H](CN([C]3[CH][CH][CH][C](C)[C]3C)C(=O)[C]4[CH][CH][C](F)[CH][CH]4)C=C2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]1)NC(=O)[C@@H](C=2)CN([C]1[CH][CH][CH][C]([C]1C)C)C(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1430.869294 |
| Thermal correction to Energy | 0.511002 |
| Thermal correction to Enthalpy | 0.511946 |
| Thermal correction to Gibbs energy | 0.424958 |
