| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCN3[C@H]2CC(=O)C(C3=O)/C=[NH+]/c4ccccc4Oc5c(cc(cn5)C(F)(F)F)Cl |
| Molar mass | 514.11453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5552 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.456613 |
| InChI | InChI=1/C27H23FN2O6/c1-15(34-22-7-5-4-6-21(22)28)27(31)35-17-9-11-19-24(13-17)36-26(30)20(14-29)25(19)18-10-8-16(32-2)12-23(18)33-3/h4-13,15,25H,30H2,1-3H3/t15-,25-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2141.332589 |
| Input SMILES | O=C1C[C@@H]2N(C(=O)C1/C=[NH+]/c1ccccc1Oc1ncc(cc1Cl)C(F)(F)F)CCc1c2cccc1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H23FN2O6/c1-15(34-22-7-5-4-6-21(22)28)27(31)35-17-9-11-19-24(13-17)36-26(30)20(14-29)25(19)18-10-8-16(32-2)12-23(18)33-3/h4-13,15,25H,30H2,1-3H3/t15-,25-/m0/s1 |
| Total Energy | -2141.305015 |
| Entropy | 3.079893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2141.30407 |
| Standard InChI Key | InChIKey=RAGONNVZCKKSEN-MQNRADLISA-N |
| Final Isomeric SMILES | FC(F)(F)c1cnc(Oc2ccccc2/[NH]=C/[C@H]3C(=O)C[C@@H]4N(CCc5ccccc45)C3=O)c(Cl)c1 |
| SMILES | O=C1C[C@@H]2N(C(=O)[C@H]1/C=[NH]/c1ccccc1Oc1ncc(cc1Cl)C(F)(F)F)CCc1c2cccc1 |
| Gibbs energy | -2141.395897 |
| Thermal correction to Energy | 0.484188 |
| Thermal correction to Enthalpy | 0.485132 |
| Thermal correction to Gibbs energy | 0.393305 |
