| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Oc2ccc3c(c2)[C@H]4C=CC[C@H]4[C@H](N3)c5c(cccc5Cl)Cl |
| Molar mass | 407.08437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74351 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.397482 |
| InChI | InChI=1/C24H19Cl2NO/c25-20-10-5-11-21(26)23(20)24-18-9-4-8-17(18)19-14-16(12-13-22(19)27-24)28-15-6-2-1-3-7-15/h1-8,10-14,17-18,24,27H,9H2/t17-,18+,24-/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1967.745662 |
| Input SMILES | Clc1cccc(c1[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)Oc1ccccc1)Cl |
| Number of orbitals | 466 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C24H19Cl2NO/c25-20-10-5-11-21(26)23(20)24-18-9-4-8-17(18)19-14-16(12-13-22(19)27-24)28-15-6-2-1-3-7-15/h1-8,10-14,17-18,24,27H,9H2/t17-,18+,24-/m0/s1 |
| Total Energy | -1967.724601 |
| Entropy | 2.545095D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1967.723657 |
| Standard InChI Key | InChIKey=SBNYZTMDXKDWIM-RHGYRFJNSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C](Cl)[C]1[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | Cl[C]1[CH][CH][CH][C]([C]1[C@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@H]1CC=C2)O[C]1[CH][CH][CH][CH][CH]1)Cl |
| Gibbs energy | -1967.799539 |
| Thermal correction to Energy | 0.418543 |
| Thermal correction to Enthalpy | 0.419487 |
| Thermal correction to Gibbs energy | 0.343606 |
