| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)Cc1ccccc1c2ccc(cc2)OC3CCN(CC3)C(=O)Nc4cccc(c4)F |
| Molar mass | 448.24003 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.79248 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.583408 |
| InChI | InChI=1/C27H31FN3O2/c1-30(2)19-21-6-3-4-9-26(21)20-10-12-24(13-11-20)33-25-14-16-31(17-15-25)27(32)29-23-8-5-7-22(28)18-23/h3-13,18,25,30H,14-17,19H2,1-2H3,(H,29,32)/f/h29H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1452.249907 |
| Input SMILES | Fc1cccc(c1)NC(=O)N1CCC(CC1)Oc1ccc(cc1)c1ccccc1C[NH+](C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C27H31FN3O2/c1-30(2)19-21-6-3-4-9-26(21)20-10-12-24(13-11-20)33-25-14-16-31(17-15-25)27(32)29-23-8-5-7-22(28)18-23/h3-13,18,25,30H,14-17,19H2,1-2H3,(H,29,32) |
| Total Energy | -1452.222093 |
| Entropy | 3.102331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1452.221149 |
| Standard InChI Key | InChIKey=MUEBRLXFDUQQMI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH](C)C[C]1[CH][CH][CH][CH][C]1[C]2[CH][CH][C]([CH][CH]2)OC3CCN(CC3)C(=O)N[C]4[CH][CH][CH][C](F)[CH]4 |
| SMILES | C[NH](C[C]1[CH][CH][CH][CH][C]1[C]1[CH][CH][C]([CH][CH]1)O[C@@H]1CCN(CC1)C(=O)N[C]1[CH][CH][CH][C]([CH]1)F)C |
| Gibbs energy | -1452.313645 |
| Thermal correction to Energy | 0.611221 |
| Thermal correction to Enthalpy | 0.612166 |
| Thermal correction to Gibbs energy | 0.51967 |
