| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cco1)C(=O)NC2CCN(CC2)C(=O)Nc3ccc(cc3)OC(F)F |
| Molar mass | 393.15001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10924 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.421951 |
| InChI | InChI=1/C19H21F2N3O4/c1-12-16(8-11-27-12)17(25)22-14-6-9-24(10-7-14)19(26)23-13-2-4-15(5-3-13)28-18(20)21/h2-5,8,11,14,18H,6-7,9-10H2,1H3,(H,22,25)(H,23,26)/f/h22-23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1393.017015 |
| Input SMILES | FC(Oc1ccc(cc1)NC(=O)N1CCC(CC1)NC(=O)c1ccoc1C)F |
| Number of orbitals | 462 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C19H21F2N3O4/c1-12-16(8-11-27-12)17(25)22-14-6-9-24(10-7-14)19(26)23-13-2-4-15(5-3-13)28-18(20)21/h2-5,8,11,14,18H,6-7,9-10H2,1H3,(H,22,25)(H,23,26) |
| Total Energy | -1392.992854 |
| Entropy | 2.867684D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1392.99191 |
| Standard InChI Key | InChIKey=UMZHXSOGWAFUNA-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1occc1C(=O)NC2CCN(CC2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)OC(F)F |
| SMILES | FC(O[C]1[CH][CH][C]([CH][CH]1)NC(=O)N1CC[C@H](CC1)NC(=O)[C]1[CH]=COC=1C)F |
| Gibbs energy | -1393.07741 |
| Thermal correction to Energy | 0.446111 |
| Thermal correction to Enthalpy | 0.447056 |
| Thermal correction to Gibbs energy | 0.361555 |
