| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCC[C@@H]2NC(=O)[C@H]3CCCN(C3)c4ccc(=O)n(n4)c5ccc(cc5)F |
| Molar mass | 446.2118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49453 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.532584 |
| InChI | InChI=1/C26H27FN4O2/c27-20-10-12-21(13-11-20)31-25(32)15-14-24(29-31)30-16-4-7-19(17-30)26(33)28-23-9-3-6-18-5-1-2-8-22(18)23/h1-2,5,8,10-15,19,23H,3-4,6-7,9,16-17H2,(H,28,33)/t19-,23-/m0/s1/f/h28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1466.735624 |
| Input SMILES | O=C([C@H]1CCCN(C1)c1ccc(=O)n(n1)c1ccc(cc1)F)N[C@H]1CCCc2c1cccc2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H27FN4O2/c27-20-10-12-21(13-11-20)31-25(32)15-14-24(29-31)30-16-4-7-19(17-30)26(33)28-23-9-3-6-18-5-1-2-8-22(18)23/h1-2,5,8,10-15,19,23H,3-4,6-7,9,16-17H2,(H,28,33)/t19-,23-/m0/s1 |
| Total Energy | -1466.709636 |
| Entropy | 2.959819D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1466.708692 |
| Standard InChI Key | InChIKey=WOWRDSWSTGHFEN-CVDCTZTESA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)N2N=C(C=CC2=O)N3CCC[C@@H](C3)C(=O)N[C@H]4CCC[C]5[CH][CH][CH][CH][C]45 |
| SMILES | O=C([C@H]1CCCN(C1)c1ccc(=O)n(n1)[C]1[CH][CH][C]([CH][CH]1)F)N[C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1466.796939 |
| Thermal correction to Energy | 0.558572 |
| Thermal correction to Enthalpy | 0.559516 |
| Thermal correction to Gibbs energy | 0.471269 |
