| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CC(=O)N(C[C@@H]1CCCO1)CC(=O)N2CCc3c(ccs3)[C@H]2c4ccc(cc4Cl)Cl |
| Molar mass | 508.13542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8823 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.555891 |
| InChI | InChI=1/C25H30Cl2N2O3S/c1-16(2)12-23(30)28(14-18-4-3-10-32-18)15-24(31)29-9-7-22-20(8-11-33-22)25(29)19-6-5-17(26)13-21(19)27/h5-6,8,11,13,16,18,25H,3-4,7,9-10,12,14-15H2,1-2H3/t18-,25+/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2613.59151 |
| Input SMILES | CC(CC(=O)N(CC(=O)N1CCc2c([C@H]1c1ccc(cc1Cl)Cl)ccs2)C[C@@H]1CCCO1)C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H30Cl2N2O3S/c1-16(2)12-23(30)28(14-18-4-3-10-32-18)15-24(31)29-9-7-22-20(8-11-33-22)25(29)19-6-5-17(26)13-21(19)27/h5-6,8,11,13,16,18,25H,3-4,7,9-10,12,14-15H2,1-2H3/t18-,25+/m0/s1 |
| Total Energy | -2613.561001 |
| Entropy | 3.323763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2613.560056 |
| Standard InChI Key | InChIKey=DLPFHXKHPUBCBT-AVRWGWEMSA-N |
| Final Isomeric SMILES | CC(C)CC(=O)N(C[C@@H]1CCCO1)CC(=O)N2CCc3sccc3[C@H]2[C]4[CH][CH][C](Cl)[CH][C]4Cl |
| SMILES | CC(CC(=O)N(CC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][C]([CH][C]1Cl)Cl)C[C@@H]1CCCO1)C |
| Gibbs energy | -2613.659154 |
| Thermal correction to Energy | 0.5864 |
| Thermal correction to Enthalpy | 0.587344 |
| Thermal correction to Gibbs energy | 0.488247 |
