| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OC(F)F)CN(C)C(=O)NCC2(CCCC2)[NH+](C)C |
| Molar mass | 400.24117 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.04448 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.559835 |
| InChI | InChI=1/C20H32F2N3O3/c1-5-27-17-12-15(8-9-16(17)28-18(21)22)13-25(4)19(26)23-14-20(24(2)3)10-6-7-11-20/h8-9,12,18,24H,5-7,10-11,13-14H2,1-4H3,(H,23,26)/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1362.072967 |
| Input SMILES | CCOc1cc(ccc1OC(F)F)CN(C(=O)NCC1(CCCC1)[NH+](C)C)C |
| Number of orbitals | 484 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C20H32F2N3O3/c1-5-27-17-12-15(8-9-16(17)28-18(21)22)13-25(4)19(26)23-14-20(24(2)3)10-6-7-11-20/h8-9,12,18,24H,5-7,10-11,13-14H2,1-4H3,(H,23,26) |
| Total Energy | -1362.045337 |
| Entropy | 3.049170D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1362.044393 |
| Standard InChI Key | InChIKey=VHTZXYSBCHFLCA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(F)F)CN(C)[C]([O])NCC2(CCCC2)[NH](C)C |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC(F)F)C[N]([C]([O])NCC1(CCCC1)[NH](C)C)C |
| Gibbs energy | -1362.135304 |
| Thermal correction to Energy | 0.587465 |
| Thermal correction to Enthalpy | 0.588409 |
| Thermal correction to Gibbs energy | 0.497499 |
