| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1[nH]c(=O)c2ccccc2n1)N(CC[NH+](C)C)C(=O)Nc3ccccc3C(F)(F)F |
| Molar mass | 462.21169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09454 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.528518 |
| InChI | InChI=1/C23H27F3N5O2/c1-4-19(20-27-17-11-7-5-9-15(17)21(32)29-20)31(14-13-30(2)3)22(33)28-18-12-8-6-10-16(18)23(24,25)26/h5-12,19,30H,4,13-14H2,1-3H3,(H,28,33)(H,27,29,32)/t19-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1606.324237 |
| Input SMILES | CC[C@H](N(C(=O)Nc1ccccc1C(F)(F)F)CC[NH+](C)C)c1nc2ccccc2c(=O)[nH]1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H27F3N5O2/c1-4-19(20-27-17-11-7-5-9-15(17)21(32)29-20)31(14-13-30(2)3)22(33)28-18-12-8-6-10-16(18)23(24,25)26/h5-12,19,30H,4,13-14H2,1-3H3,(H,28,33)(H,27,29,32)/t19-/m0/s1 |
| Total Energy | -1606.295345 |
| Entropy | 3.099145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1606.294401 |
| Standard InChI Key | InChIKey=VFYZSIPRQHCFRQ-IBGZPJMESA-N |
| Final Isomeric SMILES | CC[C@H](N(CC[NH](C)C)C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2 |
| SMILES | CC[C@H](N(C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CC[NH](C)C)C1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1 |
| Gibbs energy | -1606.386802 |
| Thermal correction to Energy | 0.557411 |
| Thermal correction to Enthalpy | 0.558355 |
| Thermal correction to Gibbs energy | 0.465953 |
