| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)nc(n2CCCCOc3ccccc3Cl)CCCCCNC(=O)c4ccc(cc4)F |
| Molar mass | 507.20888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99848 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592726 |
| InChI | InChI=1/C29H31ClFN3O2/c30-24-10-3-6-13-27(24)36-21-9-8-20-34-26-12-5-4-11-25(26)33-28(34)14-2-1-7-19-32-29(35)22-15-17-23(31)18-16-22/h3-6,10-13,15-18H,1-2,7-9,14,19-21H2,(H,32,35)/f/h32H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1987.670369 |
| Input SMILES | Fc1ccc(cc1)C(=O)NCCCCCc1nc2c(n1CCCCOc1ccccc1Cl)cccc2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H31ClFN3O2/c30-24-10-3-6-13-27(24)36-21-9-8-20-34-26-12-5-4-11-25(26)33-28(34)14-2-1-7-19-32-29(35)22-15-17-23(31)18-16-22/h3-6,10-13,15-18H,1-2,7-9,14,19-21H2,(H,32,35) |
| Total Energy | -1987.638514 |
| Entropy | 3.578467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1987.63757 |
| Standard InChI Key | InChIKey=KPUZKPFCGMJKRR-UHFFFAOYSA-N |
| Final Isomeric SMILES | Fc1ccc(cc1)C(=O)NCCCCCc2nc3ccccc3n2CCCCOc4ccccc4Cl |
| SMILES | Fc1ccc(cc1)C(=O)NCCCCCc1nc2c(n1CCCCOc1ccccc1Cl)cccc2 |
| Gibbs energy | -1987.744262 |
| Thermal correction to Energy | 0.624581 |
| Thermal correction to Enthalpy | 0.625525 |
| Thermal correction to Gibbs energy | 0.518833 |
