| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCc2ccc(cc2Cl)Cl)C[NH2+]C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O |
| Molar mass | 476.17592 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26243 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.585385 |
| InChI | InChI=1/C26H32Cl2NO3/c1-2-31-24-8-17(3-6-23(24)32-15-20-4-5-21(27)9-22(20)28)14-29-25-10-18-7-19(11-25)13-26(30,12-18)16-25/h3-6,8-9,18-19,30H,2,7,10-16,29H2,1H3/t18-,19+,25+,26- |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2200.430521 |
| Input SMILES | CCOc1cc(C[NH2+]C23C[C@@H]4C[C@H](C2)CC(C3)(C4)O)ccc1OCc1ccc(cc1Cl)Cl |
| Number of orbitals | 552 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C26H32Cl2NO3/c1-2-31-24-8-17(3-6-23(24)32-15-20-4-5-21(27)9-22(20)28)14-29-25-10-18-7-19(11-25)13-26(30,12-18)16-25/h3-6,8-9,18-19,30H,2,7,10-16,29H2,1H3/t18-,19+,25+,26- |
| Total Energy | -2200.403099 |
| Entropy | 3.054570D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2200.402155 |
| Standard InChI Key | InChIKey=SCKWNPIQEYMRGV-RHPRIJEOSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][C](Cl)[CH][C]2Cl)C[NH2]C34C[C@H]5C[C@H](CC(O)(C5)C3)C4 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][C]1Cl)Cl)C[NH2][C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O |
| Gibbs energy | -2200.493227 |
| Thermal correction to Energy | 0.612808 |
| Thermal correction to Enthalpy | 0.613752 |
| Thermal correction to Gibbs energy | 0.52268 |
