| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2ccccc2c3c(c1=O)[C@@]4(c5ccccc5N(C4=O)Cc6ccc(cc6)F)C(=C(O3)N)C#N |
| Molar mass | 478.14412 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88446 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.449384 |
| InChI | InChI=1/C28H19FN4O3/c1-32-21-8-4-2-6-18(21)24-23(26(32)34)28(20(14-30)25(31)36-24)19-7-3-5-9-22(19)33(27(28)35)15-16-10-12-17(29)13-11-16/h2-13H,15,31H2,1H3/t28-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1612.797604 |
| Input SMILES | N#CC1=C(N)Oc2c([C@]31c1ccccc1N(C3=O)Cc1ccc(cc1)F)c(=O)n(c1c2cccc1)C |
| Number of orbitals | 578 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C28H19FN4O3/c1-32-21-8-4-2-6-18(21)24-23(26(32)34)28(20(14-30)25(31)36-24)19-7-3-5-9-22(19)33(27(28)35)15-16-10-12-17(29)13-11-16/h2-13H,15,31H2,1H3/t28-/m1/s1 |
| Total Energy | -1612.770677 |
| Entropy | 2.910112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1612.769733 |
| Standard InChI Key | InChIKey=XTFWXPBORMZZHH-MUUNZHRXSA-N |
| Final Isomeric SMILES | CN1C(=O)C2=C(OC(=C(C#N)[C@@]23C(=O)N(Cc4ccc(F)cc4)c5ccccc35)N)c6ccccc16 |
| SMILES | N#CC1=C(N)Oc2c([C@]31c1ccccc1N(C3=O)Cc1ccc(cc1)F)c(=O)n(c1c2cccc1)C |
| Gibbs energy | -1612.856498 |
| Thermal correction to Energy | 0.47631 |
| Thermal correction to Enthalpy | 0.477255 |
| Thermal correction to Gibbs energy | 0.39049 |
