| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C(F)(F)F |
| Molar mass | 526.17493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10216 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.556983 |
| InChI | InChI=1/C25H29F3N2O5S/c1-6-14(2)29-22(31)18-13-36-24(15-7-9-17(10-8-15)25(26,27)28)30(18)23(32)16-11-19(33-3)21(35-5)20(12-16)34-4/h7-12,14,18,24H,6,13H2,1-5H3,(H,29,31)/t14-,18+,24+/m0/s1/f/h29H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2142.080427 |
| Input SMILES | CC[C@@H](NC(=O)[C@H]1CS[C@@H](N1C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C(F)(F)F)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H29F3N2O5S/c1-6-14(2)29-22(31)18-13-36-24(15-7-9-17(10-8-15)25(26,27)28)30(18)23(32)16-11-19(33-3)21(35-5)20(12-16)34-4/h7-12,14,18,24H,6,13H2,1-5H3,(H,29,31)/t14-,18+,24+/m0/s1 |
| Total Energy | -2142.045888 |
| Entropy | 3.596176D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2142.044944 |
| Standard InChI Key | InChIKey=RVALKENQYOVOHL-NDGOPHNLSA-N |
| Final Isomeric SMILES | CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(cc3)C(F)(F)F |
| SMILES | CC[C@@H](NC(=O)[C@H]1CS[C@@H](N1C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C(F)(F)F)C |
| Gibbs energy | -2142.152164 |
| Thermal correction to Energy | 0.591522 |
| Thermal correction to Enthalpy | 0.592466 |
| Thermal correction to Gibbs energy | 0.485246 |
