| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCCC[NH+]1CCCNC(=O)c2cn3c(n2)CC[C@@H](C3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F |
| Molar mass | 517.24021 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92339 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.595011 |
| InChI | InChI=1/C25H33F6N4O/c1-16-5-2-3-9-34(16)10-4-8-32-23(36)21-15-35-14-17(6-7-22(35)33-21)18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h11-13,15-17,22,33-34H,2-10,14H2,1H3,(H,32,36)/t16-,17-,22+/m0/s1/f/h32H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1853.356625 |
| Input SMILES | O=C(c1cn2c(n1)CC[C@@H](C2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCC[NH+]1CCCC[C@@H]1C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H33F6N4O/c1-16-5-2-3-9-34(16)10-4-8-32-23(36)21-15-35-14-17(6-7-22(35)33-21)18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h11-13,15-17,22,33-34H,2-10,14H2,1H3,(H,32,36)/t16-,17-,22+/m0/s1 |
| Total Energy | -1853.325401 |
| Entropy | 3.449539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1853.324457 |
| Standard InChI Key | InChIKey=JBXKIUAQDFXMJH-PNLZDCPESA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[NH]1CCCNC(=O)C2=CN3C[C@H](CC[C@@H]3N2)c4cc(cc(c4)C(F)(F)F)C(F)(F)F |
| SMILES | C[C@H]1CCCC[NH]1CCCNC(=O)C1=CN2[C@@H](N1)CC[C@@H](C2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Gibbs energy | -1853.427305 |
| Thermal correction to Energy | 0.626236 |
| Thermal correction to Enthalpy | 0.62718 |
| Thermal correction to Gibbs energy | 0.524332 |
