| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccc(cc4)C(C)(C)C |
| Molar mass | 500.16714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94135 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.488601 |
| InChI | InChI=1/C25H25F3N4O4/c1-13-5-11-16(12-6-13)32-18-17(20(34)30-22(32)36)24(21(35)29-18,25(26,27)28)31-19(33)14-7-9-15(10-8-14)23(2,3)4/h5-12,17-18H,1-4H3,(H,29,35)(H,31,33)(H,30,34,36)/t17-,18-,24+/m0/s1/f/h29-31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1775.29264 |
| Input SMILES | Cc1ccc(cc1)n1c(=O)[nH]c(=O)c2c1NC(=O)[C@@]2(NC(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H25F3N4O4/c1-13-5-11-16(12-6-13)32-18-17(20(34)30-22(32)36)24(21(35)29-18,25(26,27)28)31-19(33)14-7-9-15(10-8-14)23(2,3)4/h5-12,17-18H,1-4H3,(H,29,35)(H,31,33)(H,30,34,36)/t17-,18-,24+/m0/s1 |
| Total Energy | -1775.261772 |
| Entropy | 3.296663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1775.260828 |
| Standard InChI Key | InChIKey=LTILHPIRWCDDHW-LLJLJFOGSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2[C@@H]3NC(=O)[C@](NC(=O)c4ccc(cc4)C(C)(C)C)([C@@H]3C(=O)NC2=O)C(F)(F)F |
| SMILES | O=C1NC(=O)N([C@H]2[C@@H]1[C@@](NC(=O)c1ccc(cc1)C(C)(C)C)(C(=O)N2)C(F)(F)F)c1ccc(cc1)C |
| Gibbs energy | -1775.359118 |
| Thermal correction to Energy | 0.519469 |
| Thermal correction to Enthalpy | 0.520413 |
| Thermal correction to Gibbs energy | 0.422123 |
