| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCN(C1)c2ccc(cc2)CNC(=O)C3CC[NH+](CC3)Cc4c(cccc4Cl)F |
| Molar mass | 458.23744 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.20445 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.612832 |
| InChI | InChI=1/C26H34ClFN3O/c1-19-4-3-13-31(17-19)22-9-7-20(8-10-22)16-29-26(32)21-11-14-30(15-12-21)18-23-24(27)5-2-6-25(23)28/h2,5-10,19,21,30H,3-4,11-18H2,1H3,(H,29,32)/t19-/m1/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1800.723535 |
| Input SMILES | C[C@@H]1CCCN(C1)c1ccc(cc1)CNC(=O)C1CC[NH+](CC1)Cc1c(F)cccc1Cl |
| Number of orbitals | 552 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C26H34ClFN3O/c1-19-4-3-13-31(17-19)22-9-7-20(8-10-22)16-29-26(32)21-11-14-30(15-12-21)18-23-24(27)5-2-6-25(23)28/h2,5-10,19,21,30H,3-4,11-18H2,1H3,(H,29,32)/t19-/m1/s1 |
| Total Energy | -1800.695348 |
| Entropy | 3.169613D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.694404 |
| Standard InChI Key | InChIKey=IOPUBLGTICOKQK-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCN(C1)[C]2[CH][CH][C]([CH][CH]2)CNC(=O)C3CC[NH](CC3)C[C]4[C](F)[CH][CH][CH][C]4Cl |
| SMILES | C[C@@H]1CCC[N@@](C1)[C]1[CH][CH][C]([CH][CH]1)C[NH][C](=O)[C@@H]1CC[NH](CC1)C[C]1[C]([CH][CH][CH][C]1Cl)F |
| Gibbs energy | -1800.788906 |
| Thermal correction to Energy | 0.641018 |
| Thermal correction to Enthalpy | 0.641963 |
| Thermal correction to Gibbs energy | 0.54746 |
