| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C[NH+]2CCNC(=O)[C@H]2CC(=O)NCCc3ccc(cc3)C(F)(F)F |
| Molar mass | 446.20554 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81671 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.52388 |
| InChI | InChI=1/C24H27F3N3O2/c25-24(26,27)20-10-8-19(9-11-20)12-13-28-22(31)17-21-23(32)29-14-16-30(21)15-4-7-18-5-2-1-3-6-18/h1-11,21,30H,12-17H2,(H,28,31)(H,29,32)/b7-4-/t21-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1535.28437 |
| Input SMILES | O=C(C[C@@H]1C(=O)NCC[NH+]1C/C=C/c1ccccc1)NCCc1ccc(cc1)C(F)(F)F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H27F3N3O2/c25-24(26,27)20-10-8-19(9-11-20)12-13-28-22(31)17-21-23(32)29-14-16-30(21)15-4-7-18-5-2-1-3-6-18/h1-11,21,30H,12-17H2,(H,28,31)(H,29,32)/b7-4-/t21-/m1/s1 |
| Total Energy | -1535.256699 |
| Entropy | 3.247828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1535.255754 |
| Standard InChI Key | InChIKey=LFNFAFSLBYPMDR-ANIGNSTFSA-N |
| Final Isomeric SMILES | [O][C](C[C@H]1[NH](CCNC1=O)C\C=C/[C]2[CH][CH][CH][CH][CH]2)NCC[C]3[CH][CH][C]([CH][CH]3)C(F)(F)F |
| SMILES | O=C1NCC[NH]([C@@H]1C[C]([NH]CC[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)[O])C/C=C\[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1535.352588 |
| Thermal correction to Energy | 0.551551 |
| Thermal correction to Enthalpy | 0.552495 |
| Thermal correction to Gibbs energy | 0.455662 |
