| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccccc4Cl |
| Molar mass | 464.04992 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.13564 |
| Number of basis functions | 508 |
| Zero Point Vibrational Energy | 0.328696 |
| InChI | InChI=1/C20H12ClF3N4O4/c21-12-9-5-4-8-11(12)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)10-6-2-1-3-7-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)/t19-/m1/s1/f/h25-27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2039.170008 |
| Input SMILES | Clc1ccccc1C(=O)N[C@]1(C(=O)Nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C(F)(F)F |
| Number of orbitals | 508 |
| Number of virtual orbitals | 390 |
| Standard InChI | InChI=1S/C20H12ClF3N4O4/c21-12-9-5-4-8-11(12)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)10-6-2-1-3-7-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)/t19-/m1/s1 |
| Total Energy | -2039.145085 |
| Entropy | 2.823780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2039.144141 |
| Standard InChI Key | InChIKey=BMEUOUBFMLMMMY-LJQANCHMSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@@]1(NC(=O)[C]2[CH][CH][CH][CH][C]2Cl)[C]3[C](NC1=O)N([C]4[CH][CH][CH][CH][CH]4)C(=O)NC3=O |
| SMILES | O=C1NC(=O)[C]2[C](N1[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C@@]2(NC(=O)[C]1[CH][CH][CH][CH][C]1Cl)C(F)(F)F |
| Gibbs energy | -2039.228332 |
| Thermal correction to Energy | 0.35362 |
| Thermal correction to Enthalpy | 0.354564 |
| Thermal correction to Gibbs energy | 0.270373 |
