| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1c2c(c(=O)[nH]c1=O)C([NH+]=C(N2)CCC3CCCCC3)(C(F)(F)F)C(F)(F)F |
| Molar mass | 469.20382 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31467 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.514837 |
| InChI | InChI=1/C20H27F6N4O2/c1-11(2)10-30-15-14(16(31)28-17(30)32)18(19(21,22)23,20(24,25)26)29-13(27-15)9-8-12-6-4-3-5-7-12/h11-12,27,29H,3-10H2,1-2H3,(H,28,31,32)/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1736.612723 |
| Input SMILES | CC(Cn1c(=O)[nH]c(=O)c2c1NC(=[NH+]C2(C(F)(F)F)C(F)(F)F)CCC1CCCCC1)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C20H27F6N4O2/c1-11(2)10-30-15-14(16(31)28-17(30)32)18(19(21,22)23,20(24,25)26)29-13(27-15)9-8-12-6-4-3-5-7-12/h11-12,27,29H,3-10H2,1-2H3,(H,28,31,32) |
| Total Energy | -1736.584075 |
| Entropy | 3.087204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1736.583131 |
| Standard InChI Key | InChIKey=OJRRKUJTYLXMAA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN1C(=O)NC(=O)C2=C1N[C](CCC3CCCCC3)NC2(C(F)(F)F)C(F)(F)F |
| SMILES | CC(Cn1c(=O)[nH]c(=O)c2c1[NH][C]([NH]C2(C(F)(F)F)C(F)(F)F)CCC1CCCCC1)C |
| Gibbs energy | -1736.675176 |
| Thermal correction to Energy | 0.543485 |
| Thermal correction to Enthalpy | 0.544429 |
| Thermal correction to Gibbs energy | 0.452384 |
