| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)N(C(=O)/C(=C/c3ccc(cc3)C(F)(F)F)/S2)CC(=O)NCCC[NH+]4CCCCCC4 |
| Molar mass | 518.20891 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17915 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.595846 |
| InChI | InChI=1/C27H31F3N3O2S/c28-27(29,30)21-12-10-20(11-13-21)18-24-26(35)33(22-8-3-4-9-23(22)36-24)19-25(34)31-14-7-17-32-15-5-1-2-6-16-32/h3-4,8-13,18,32H,1-2,5-7,14-17,19H2,(H,31,34)/b24-18-/f/h31H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2048.648334 |
| Input SMILES | O=C(CN1C(=O)/C(=C/c2ccc(cc2)C(F)(F)F)/Sc2c1cccc2)NCCC[NH+]1CCCCCC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31F3N3O2S/c28-27(29,30)21-12-10-20(11-13-21)18-24-26(35)33(22-8-3-4-9-23(22)36-24)19-25(34)31-14-7-17-32-15-5-1-2-6-16-32/h3-4,8-13,18,32H,1-2,5-7,14-17,19H2,(H,31,34)/b24-18- |
| Total Energy | -2048.617204 |
| Entropy | 3.470132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2048.61626 |
| Standard InChI Key | InChIKey=ZEAPVIPGUNCFOW-MOHJPFBDSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][C]([CH][CH]1)/C=C/2S[C]3[CH][CH][CH][CH][C]3N(CC(=O)NCCC[NH]4CCCCCC4)C2=O |
| SMILES | O=C1/C(=C/[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)/S[C]2[C]([CH][CH][CH][CH]2)N1C[C]([NH]CCC[NH]1CCCCCC1)=O |
| Gibbs energy | -2048.719722 |
| Thermal correction to Energy | 0.626976 |
| Thermal correction to Enthalpy | 0.627921 |
| Thermal correction to Gibbs energy | 0.524458 |
