| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CO[C@@H]2CCC[C@H]2NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5c(cccc5Cl)Cl |
| Molar mass | 530.19772 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69699 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.636857 |
| InChI | InChI=1/C28H34Cl2N3O3/c29-21-8-4-9-22(30)25(21)27(35)33-16-20(28(18-33)12-14-31-15-13-28)26(34)32-23-10-5-11-24(23)36-17-19-6-2-1-3-7-19/h1-4,6-9,20,23-24H,5,10-18,31H2,(H,32,34)/t20-,23+,24+/m0/s1/f/h32H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2386.214586 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(Cl)cccc1Cl)N[C@@H]1CCC[C@H]1OCc1ccccc1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H34Cl2N3O3/c29-21-8-4-9-22(30)25(21)27(35)33-16-20(28(18-33)12-14-31-15-13-28)26(34)32-23-10-5-11-24(23)36-17-19-6-2-1-3-7-19/h1-4,6-9,20,23-24H,5,10-18,31H2,(H,32,34)/t20-,23+,24+/m0/s1 |
| Total Energy | -2386.183464 |
| Entropy | 3.287339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2386.182519 |
| Standard InChI Key | InChIKey=ORAZPGSIDIQPEI-TUACAJSNSA-N |
| Final Isomeric SMILES | Clc1cccc(Cl)c1C(=O)N2C[C@@H](C(=O)N[C@@H]3CCC[C@H]3OCc4ccccc4)C5(CC[NH2]CC5)C2 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1c(Cl)cccc1Cl)N[C@@H]1CCC[C@H]1OCc1ccccc1 |
| Gibbs energy | -2386.280531 |
| Thermal correction to Energy | 0.66798 |
| Thermal correction to Enthalpy | 0.668924 |
| Thermal correction to Gibbs energy | 0.570912 |
