| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc(ccc1C)Nc2cc(=O)n(c(=O)[nH]2)CCCCC[NH+]3CCC(=CC3)c4ccc(cc4)F |
| Molar mass | 491.28223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41507 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.660939 |
| InChI | InChI=1/C29H36FN4O2/c1-3-22-19-26(12-7-21(22)2)31-27-20-28(35)34(29(36)32-27)16-6-4-5-15-33-17-13-24(14-18-33)23-8-10-25(30)11-9-23/h7-13,19-20,31,33H,3-6,14-18H2,1-2H3,(H,32,36)/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1585.30463 |
| Input SMILES | CCc1cc(ccc1C)Nc1cc(=O)n(c(=O)[nH]1)CCCCC[NH+]1CCC(=CC1)c1ccc(cc1)F |
| Number of orbitals | 612 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C29H36FN4O2/c1-3-22-19-26(12-7-21(22)2)31-27-20-28(35)34(29(36)32-27)16-6-4-5-15-33-17-13-24(14-18-33)23-8-10-25(30)11-9-23/h7-13,19-20,31,33H,3-6,14-18H2,1-2H3,(H,32,36) |
| Total Energy | -1585.271998 |
| Entropy | 3.581721D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1585.271054 |
| Standard InChI Key | InChIKey=XPPNHBJGDIENAS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][C]([CH][CH][C]1C)N[C]2[CH]C(=O)N(CCCCC[NH]3CCC(=CC3)[C]4[CH][CH][C](F)[CH][CH]4)C(=O)N2 |
| SMILES | CC[C]1[CH][C]([CH][CH][C]1C)N[C]1[CH][C](=O)N(C(=O)N1)CCCCC[NH]1CCC(=CC1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1585.377843 |
| Thermal correction to Energy | 0.69357 |
| Thermal correction to Enthalpy | 0.694514 |
| Thermal correction to Gibbs energy | 0.587726 |
