| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(n1)NC(=O)c\2cc3ccccc3o/c2=[NH+]\c4cccc(c4F)Cl |
| Molar mass | 428.24801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30598 |
| Number of basis functions | 511 |
| Zero Point Vibrational Energy | 0.619705 |
| InChI | InChI=1/C22H36ClFN3O2/c1-13-6-4-11-19(25-13)27-21(28)15-12-14-7-2-3-10-18(14)29-22(15)26-17-9-5-8-16(23)20(17)24/h13-20,25-26H,2-12H2,1H3,(H,27,28)/t13-,14-,15+,16-,17-,18+,19-,20+/m0/s1/f/h27H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1725.305725 |
| Input SMILES | Cc1cccc(n1)NC(=O)c1cc2ccccc2o/c/1=[NH+]\c1cccc(c1F)Cl |
| Number of orbitals | 511 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C22H36ClFN3O2/c1-13-6-4-11-19(25-13)27-21(28)15-12-14-7-2-3-10-18(14)29-22(15)26-17-9-5-8-16(23)20(17)24/h13-20,25-26H,2-12H2,1H3,(H,27,28)/t13-,14-,15+,16-,17-,18+,19-,20+/m0/s1 |
| Total Energy | -1725.279441 |
| Entropy | 2.921617D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1725.278497 |
| Standard InChI Key | InChIKey=GGMBLEBWRLFLMG-HXCJBJRFSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](N1)NC(=O)[C@H]2C[C@@H]3CCCC[C@H]3O[C]2N[C@H]4CCC[C@H](Cl)[C@H]4F |
| SMILES | C[C@H]1CCC[C@@H](N1)[NH][C](=O)[C@H]1C[C@@H]2CCCC[C@H]2[O][C]1[NH][C@H]1CCC[C@@H]([C@H]1F)Cl |
| Gibbs energy | -1725.365605 |
| Thermal correction to Energy | 0.645989 |
| Thermal correction to Enthalpy | 0.646933 |
| Thermal correction to Gibbs energy | 0.559826 |
