| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)N/N=C/c1ccccc1C(F)(F)F)NC(=O)C23CC4CC(C2)CC(C4)C3 |
| Molar mass | 449.22901 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37372 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.557654 |
| InChI | InChI=1/C24H30F3N3O2/c1-14(2)20(21(31)30-28-13-18-5-3-4-6-19(18)24(25,26)27)29-22(32)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17,20H,7-12H2,1-2H3,(H,29,32)(H,30,31)/b28-13+/t15-,16+,17-,20-,23-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1537.177678 |
| Input SMILES | CC([C@@H](C(=O)N/N=C/c1ccccc1C(F)(F)F)NC(=O)C12CC3CC(C2)CC(C1)C3)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H30F3N3O2/c1-14(2)20(21(31)30-28-13-18-5-3-4-6-19(18)24(25,26)27)29-22(32)23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,13-17,20H,7-12H2,1-2H3,(H,29,32)(H,30,31)/b28-13+/t15-,16+,17-,20-,23-/m0/s1 |
| Total Energy | -1537.150353 |
| Entropy | 3.039410D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1537.149409 |
| Standard InChI Key | InChIKey=PCXGUJYHADAUMQ-YEVNFISLSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N\N=C\[C]4[CH][CH][CH][CH][C]4C(F)(F)F |
| SMILES | CC([C@@H](C(=O)N/N=C/[C]1[CH][CH][CH][CH][C]1C(F)(F)F)NC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C |
| Gibbs energy | -1537.240029 |
| Thermal correction to Energy | 0.584979 |
| Thermal correction to Enthalpy | 0.585923 |
| Thermal correction to Gibbs energy | 0.495303 |
