| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)Cl)Cl)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccc5c(c4)OCO5 |
| Molar mass | 499.05516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.32935 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.385383 |
| InChI | InChI=1/C21H16Cl2F3N4O3/c22-11-2-1-3-12(19(11)23)28-20(31)14-8-18-27-13(7-17(21(24,25)26)30(18)29-14)10-4-5-15-16(6-10)33-9-32-15/h1-6,8,13,17,27,29H,7,9H2,(H,28,31)/t13-,17-/m1/s1/f/h28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2463.61391 |
| Input SMILES | O=C(C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccc2c(c1)OCO2)Nc1cccc(c1Cl)Cl |
| Number of orbitals | 535 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C21H16Cl2F3N4O3/c22-11-2-1-3-12(19(11)23)28-20(31)14-8-18-27-13(7-17(21(24,25)26)30(18)29-14)10-4-5-15-16(6-10)33-9-32-15/h1-6,8,13,17,27,29H,7,9H2,(H,28,31)/t13-,17-/m1/s1 |
| Total Energy | -2463.587596 |
| Entropy | 3.038907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2463.586652 |
| Standard InChI Key | InChIKey=POZNRQWJHZQCHI-CXAGYDPISA-N |
| Final Isomeric SMILES | FC(F)(F)[C@H]1C[C@@H](N[C]2[CH][C](NN12)C(=O)N[C]3[CH][CH][CH][C](Cl)[C]3Cl)[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=C([C]1[CH][C]2[N@]([NH]1)[C@H](C[C@@H]([NH]2)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C(F)(F)F)N[C]1[CH][CH][CH][C]([C]1Cl)Cl |
| Gibbs energy | -2463.677257 |
| Thermal correction to Energy | 0.411697 |
| Thermal correction to Enthalpy | 0.412641 |
| Thermal correction to Gibbs energy | 0.322035 |
