| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2=[NH+]CC(=c2cc1F)CCNC(=O)[C@H]3N[C@@H](NO3)CC(=O)Nc4ccc(cc4F)F |
| Molar mass | 448.15965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.98647 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.447131 |
| InChI | InChI=1/C21H21F3N5O3/c22-12-1-3-16-14(7-12)11(10-26-16)5-6-25-20(31)21-28-18(29-32-21)9-19(30)27-17-4-2-13(23)8-15(17)24/h1-4,7-8,18,21,26,28-29H,5-6,9-10H2,(H,25,31)(H,27,30)/t18-,21-/m0/s1/f/h25,27H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1601.90114 |
| Input SMILES | O=C(Nc1ccc(cc1F)F)C[C@@H]1NO[C@H](N1)C(=O)NCCC1=c2cc(F)ccc2=[NH+]C1 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H21F3N5O3/c22-12-1-3-16-14(7-12)11(10-26-16)5-6-25-20(31)21-28-18(29-32-21)9-19(30)27-17-4-2-13(23)8-15(17)24/h1-4,7-8,18,21,26,28-29H,5-6,9-10H2,(H,25,31)(H,27,30)/t18-,21-/m0/s1 |
| Total Energy | -1601.87472 |
| Entropy | 3.061110D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1601.873776 |
| Standard InChI Key | InChIKey=CNDPBQGKWRYXRR-RXVVDRJESA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](NC(=O)C[C@@H]2NO[C@H](N2)C(=O)NCCC3=C4C=C(F)C=C[C]4NC3)[C](F)[CH]1 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1F)F)C[C@@H]1NO[C@H](N1)[C]([NH]CCC1=[C]2[C]([NH]C1)[CH]=[CH][C](=C2)F)=O |
| Gibbs energy | -1601.965043 |
| Thermal correction to Energy | 0.473551 |
| Thermal correction to Enthalpy | 0.474495 |
| Thermal correction to Gibbs energy | 0.383228 |
