| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Fc3ccc(Cc1c[nH]c(=O)c2cc(Cl)c(Cl)n12)cc3C(=O)N5CCN(C(=O)c4ccccn4)CC5 |
| Molar mass | 527.09272 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00556 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.456256 |
| InChI | InChI=1/C25H24Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12,14,18,21-22H,7-11,13H2,(H,30,34)/t18-,21-,22+/m1/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2473.140869 |
| Input SMILES | Fc1ccc(cc1C(=O)N1CCN(CC1)C(=O)c1ccccn1)Cc1c[nH]c(=O)c2n1c(Cl)c(c2)Cl |
| Number of orbitals | 588 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C25H24Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12,14,18,21-22H,7-11,13H2,(H,30,34)/t18-,21-,22+/m1/s1 |
| Total Energy | -2473.112121 |
| Entropy | 3.208284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2473.111177 |
| Standard InChI Key | InChIKey=IEXJIDGZRKCTCM-QIJUGHKUSA-N |
| Final Isomeric SMILES | Fc1ccc(CC2=CNC(=O)[C@H]3C[C@@H](Cl)[C@@H](Cl)N23)cc1C(=O)N4CCN(CC4)C(=O)c5ccccn5 |
| SMILES | Cl[C@@H]1C[C@H]2N([C@@H]1Cl)C(=CNC2=O)Cc1ccc(c(c1)C(=O)N1CCN(CC1)C(=O)c1ccccn1)F |
| Gibbs energy | -2473.206832 |
| Thermal correction to Energy | 0.485003 |
| Thermal correction to Enthalpy | 0.485947 |
| Thermal correction to Gibbs energy | 0.390292 |
