| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(F)(F)F)CN2[C@H](CCC2=O)CC[NH2+]Cc3cc4c(cc3Cl)OCO4)F |
| Molar mass | 473.12551 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44039 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.456411 |
| InChI | InChI=1/C22H22ClF4N2O3/c23-17-9-20-19(31-12-32-20)8-13(17)10-28-6-5-16-2-4-21(30)29(16)11-14-7-15(22(25,26)27)1-3-18(14)24/h1,3,7-9,16H,2,4-6,10-12,28H2/t16-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2035.992039 |
| Input SMILES | O=C1CC[C@@H](N1Cc1cc(ccc1F)C(F)(F)F)CC[NH2+]Cc1cc2OCOc2cc1Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H22ClF4N2O3/c23-17-9-20-19(31-12-32-20)8-13(17)10-28-6-5-16-2-4-21(30)29(16)11-14-7-15(22(25,26)27)1-3-18(14)24/h1,3,7-9,16H,2,4-6,10-12,28H2/t16-/m1/s1 |
| Total Energy | -2035.964884 |
| Entropy | 3.145296D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2035.96394 |
| Standard InChI Key | InChIKey=KHSVAGJWUCMJIE-MRXNPFEDSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][C]1CN2[C@@H](CC[NH2]C[C]3[CH][C]4OCO[C]4[CH][C]3Cl)CCC2=O)C(F)(F)F |
| SMILES | O=C1CC[C@@H](N1C[C]1[CH][C]([CH][CH][C]1F)C(F)(F)F)CC[NH2]C[C]1[CH][C]2[C]([CH][C]1Cl)OCO2 |
| Gibbs energy | -2036.057717 |
| Thermal correction to Energy | 0.483565 |
| Thermal correction to Enthalpy | 0.484509 |
| Thermal correction to Gibbs energy | 0.390733 |
