| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1[C@@H]3[C@H]4CCCC[C@]4(CC[NH+]3CC(=O)Nc5ccc(cc5Cl)Cl)O)OCO2 |
| Molar mass | 477.13479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52447 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.523539 |
| InChI | InChI=1/C24H27Cl2N2O4/c25-16-5-6-19(18(26)12-16)27-22(29)13-28-10-9-24(30)8-2-1-3-17(24)23(28)15-4-7-20-21(11-15)32-14-31-20/h4-7,11-12,17,23,28,30H,1-3,8-10,13-14H2,(H,27,29)/t17-,23-,24-/m1/s1/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2251.155398 |
| Input SMILES | Clc1ccc(c(c1)Cl)NC(=O)C[NH+]1CC[C@]2([C@@H]([C@H]1c1ccc3c(c1)OCO3)CCCC2)O |
| Number of orbitals | 542 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H27Cl2N2O4/c25-16-5-6-19(18(26)12-16)27-22(29)13-28-10-9-24(30)8-2-1-3-17(24)23(28)15-4-7-20-21(11-15)32-14-31-20/h4-7,11-12,17,23,28,30H,1-3,8-10,13-14H2,(H,27,29)/t17-,23-,24-/m1/s1 |
| Total Energy | -2251.128952 |
| Entropy | 2.966695D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2251.128008 |
| Standard InChI Key | InChIKey=RJZHRIFRUQOCRM-UOKFIYJESA-N |
| Final Isomeric SMILES | O[C@@]12CCCC[C@@H]1[C@@H]([C]3[CH][CH][C]4OCO[C]4[CH]3)[NH](CC2)CC(=O)N[C]5[CH][CH][C](Cl)[CH][C]5Cl |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([CH][C]1Cl)Cl)C[NH]1CC[C@]2([C@@H]([C@H]1[C]1[CH][CH][C]3[C]([CH]1)OCO3)CCCC2)O |
| Gibbs energy | -2251.21646 |
| Thermal correction to Energy | 0.549985 |
| Thermal correction to Enthalpy | 0.550929 |
| Thermal correction to Gibbs energy | 0.462477 |
