| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(cn2Cc3ccc(cc3)Cl)CC(=O)N4CC[NH+](CC4)Cc5ccc6c(c5)OCO6 |
| Molar mass | 502.18974 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56092 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.577048 |
| InChI | InChI=1/C29H29ClN3O3/c30-24-8-5-21(6-9-24)18-33-19-23(25-3-1-2-4-26(25)33)16-29(34)32-13-11-31(12-14-32)17-22-7-10-27-28(15-22)36-20-35-27/h1-10,15,19,31H,11-14,16-18,20H2 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1961.702137 |
| Input SMILES | Clc1ccc(cc1)Cn1cc(c2c1cccc2)CC(=O)N1CC[NH+](CC1)Cc1ccc2c(c1)OCO2 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H29ClN3O3/c30-24-8-5-21(6-9-24)18-33-19-23(25-3-1-2-4-26(25)33)16-29(34)32-13-11-31(12-14-32)17-22-7-10-27-28(15-22)36-20-35-27/h1-10,15,19,31H,11-14,16-18,20H2 |
| Total Energy | -1961.673301 |
| Entropy | 3.299950D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1961.672356 |
| Standard InChI Key | InChIKey=UGRONZZUNQQYFB-UHFFFAOYSA-N |
| Final Isomeric SMILES | Clc1ccc(Cn2cc(CC(=O)N3CC[NH](CC3)Cc4ccc5OCOc5c4)c6ccccc26)cc1 |
| SMILES | Clc1ccc(cc1)Cn1cc(c2c1cccc2)CC(=O)N1CC[NH](CC1)Cc1ccc2c(c1)OCO2 |
| Gibbs energy | -1961.770744 |
| Thermal correction to Energy | 0.605885 |
| Thermal correction to Enthalpy | 0.606829 |
| Thermal correction to Gibbs energy | 0.508441 |
