| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)C1CCC2(CC1)C(=O)N(C(=O)N2)CN(C)Cc3ccc(c(c3)OC(F)F)OC |
| Molar mass | 453.24391 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19795 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.591765 |
| InChI | InChI=1/C23H33F2N3O4/c1-22(2,3)16-8-10-23(11-9-16)19(29)28(21(30)26-23)14-27(4)13-15-6-7-17(31-5)18(12-15)32-20(24)25/h6-7,12,16,20H,8-11,13-14H2,1-5H3,(H,26,30)/t16-,23+/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1551.314499 |
| Input SMILES | COc1ccc(cc1OC(F)F)CN(CN1C(=O)NC2(C1=O)CCC(CC2)C(C)(C)C)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H33F2N3O4/c1-22(2,3)16-8-10-23(11-9-16)19(29)28(21(30)26-23)14-27(4)13-15-6-7-17(31-5)18(12-15)32-20(24)25/h6-7,12,16,20H,8-11,13-14H2,1-5H3,(H,26,30)/t16-,23+ |
| Total Energy | -1551.284143 |
| Entropy | 3.261546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1551.283199 |
| Standard InChI Key | InChIKey=KDGUYBBICRDICC-PAVFIEEWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC(F)F)CN(C)CN2C(=O)N[C@]3(CC[C@H](CC3)C(C)(C)C)C2=O |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1OC(F)F)CN(CN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C(C)(C)C)C |
| Gibbs energy | -1551.380442 |
| Thermal correction to Energy | 0.622122 |
| Thermal correction to Enthalpy | 0.623066 |
| Thermal correction to Gibbs energy | 0.525823 |
