| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)[C@H](CC(=O)NCCc3ccc(cc3Cl)Cl)c4ccc5c(c4)OCO5 |
| Molar mass | 480.10075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87413 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.463214 |
| InChI | InChI=1/C26H22Cl2N2O3/c27-18-7-5-16(22(28)12-18)9-10-29-26(31)13-20(17-6-8-24-25(11-17)33-15-32-24)21-14-30-23-4-2-1-3-19(21)23/h1-8,11-12,14,20,30H,9-10,13,15H2,(H,29,31)/t20-/m1/s1/f/h29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2249.38421 |
| Input SMILES | O=C(C[C@@H](c1c[nH]c2c1cccc2)c1ccc2c(c1)OCO2)NCCc1ccc(cc1Cl)Cl |
| Number of orbitals | 547 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H22Cl2N2O3/c27-18-7-5-16(22(28)12-18)9-10-29-26(31)13-20(17-6-8-24-25(11-17)33-15-32-24)21-14-30-23-4-2-1-3-19(21)23/h1-8,11-12,14,20,30H,9-10,13,15H2,(H,29,31)/t20-/m1/s1 |
| Total Energy | -2249.357196 |
| Entropy | 3.111488D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2249.356252 |
| Standard InChI Key | InChIKey=LFKCKNWSNKJALB-HXUWFJFHSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C](CCNC(=O)C[C@H]([C]2[CH][CH][C]3OCO[C]3[CH]2)C4=CN[C]5[CH][CH][CH][CH][C]45)[C](Cl)[CH]1 |
| SMILES | O=C(C[C@@H]([C]1=CN[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][C]2[C]([CH]1)OCO2)NCC[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2249.449021 |
| Thermal correction to Energy | 0.490228 |
| Thermal correction to Enthalpy | 0.491172 |
| Thermal correction to Gibbs energy | 0.398403 |
