| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCNC(=O)[C@]1(Cn2c3ccc(cc3c(c2C(=O)N1CCc4ccccc4)NC(=O)C)F)C |
| Molar mass | 492.25367 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02949 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.617941 |
| InChI | InChI=1/C28H33FN4O3/c1-18(2)12-14-30-27(36)28(4)17-32-23-11-10-21(29)16-22(23)24(31-19(3)34)25(32)26(35)33(28)15-13-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3,(H,30,36)(H,31,34)/t28-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1620.801098 |
| Input SMILES | CC(CCNC(=O)[C@@]1(C)Cn2c(C(=O)N1CCc1ccccc1)c(c1c2ccc(c1)F)NC(=O)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C28H33FN4O3/c1-18(2)12-14-30-27(36)28(4)17-32-23-11-10-21(29)16-22(23)24(31-19(3)34)25(32)26(35)33(28)15-13-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3,(H,30,36)(H,31,34)/t28-/m1/s1 |
| Total Energy | -1620.768093 |
| Entropy | 3.515546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1620.767149 |
| Standard InChI Key | InChIKey=RDXJEBJPLJZQSV-MUUNZHRXSA-N |
| Final Isomeric SMILES | CC(C)CCNC(=O)[C@@]1(C)Cn2c3ccc(F)cc3c(NC(C)=O)c2C(=O)N1CCc4ccccc4 |
| SMILES | CC(CCNC(=O)[C@@]1(C)Cn2c(C(=O)N1CCc1ccccc1)c(c1c2ccc(c1)F)NC(=O)C)C |
| Gibbs energy | -1620.871965 |
| Thermal correction to Energy | 0.650946 |
| Thermal correction to Enthalpy | 0.651891 |
| Thermal correction to Gibbs energy | 0.547075 |
