| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(c(n(n1)c2ccccc2)Oc3ccc(cc3F)F)C[NH+](CCOC)C[C@@H](COC(C)C)O |
| Molar mass | 504.26739 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43332 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.653532 |
| InChI | InChI=1/C27H36F2N3O4/c1-5-25-23(17-31(13-14-34-4)16-22(33)18-35-19(2)3)27(32(30-25)21-9-7-6-8-10-21)36-26-12-11-20(28)15-24(26)29/h6-12,15,19,22,31,33H,5,13-14,16-18H2,1-4H3/t22-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1704.162265 |
| Input SMILES | COCC[NH+](Cc1c(CC)nn(c1Oc1ccc(cc1F)F)c1ccccc1)C[C@@H](COC(C)C)O |
| Number of orbitals | 612 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H36F2N3O4/c1-5-25-23(17-31(13-14-34-4)16-22(33)18-35-19(2)3)27(32(30-25)21-9-7-6-8-10-21)36-26-12-11-20(28)15-24(26)29/h6-12,15,19,22,31,33H,5,13-14,16-18H2,1-4H3/t22-/m0/s1 |
| Total Energy | -1704.127529 |
| Entropy | 3.656817D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1704.126585 |
| Standard InChI Key | InChIKey=HOEUUIWFAMBMCS-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCc1nn(c2ccccc2)c(Oc3ccc(F)cc3F)c1C[NH](CCOC)C[C@H](O)COC(C)C |
| SMILES | COCC[NH](Cc1c(CC)nn(c1Oc1ccc(cc1F)F)c1ccccc1)C[C@@H](COC(C)C)O |
| Gibbs energy | -1704.235613 |
| Thermal correction to Energy | 0.688267 |
| Thermal correction to Enthalpy | 0.689211 |
| Thermal correction to Gibbs energy | 0.580183 |
