| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)NCc1ccccc1C[NH+]2CCCCC2)NC(=O)c3ccc(cc3Cl)Cl |
| Molar mass | 476.18716 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97998 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.583224 |
| InChI | InChI=1/C25H32Cl2N3O2/c1-17(2)23(29-24(31)21-11-10-20(26)14-22(21)27)25(32)28-15-18-8-4-5-9-19(18)16-30-12-6-3-7-13-30/h4-5,8-11,14,17,23,30H,3,6-7,12-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2196.651459 |
| Input SMILES | CC([C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)NC(=O)c1ccc(cc1Cl)Cl)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H32Cl2N3O2/c1-17(2)23(29-24(31)21-11-10-20(26)14-22(21)27)25(32)28-15-18-8-4-5-9-19(18)16-30-12-6-3-7-13-30/h4-5,8-11,14,17,23,30H,3,6-7,12-13,15-16H2,1-2H3,(H,28,32)(H,29,31)/t23-/m0/s1 |
| Total Energy | -2196.621783 |
| Entropy | 3.266946D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2196.620839 |
| Standard InChI Key | InChIKey=ARMLHQDTHLGXFR-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)[C]1[CH][CH][C](Cl)[CH][C]1Cl)C(=O)NC[C]2[CH][CH][CH][CH][C]2C[NH]3CCCCC3 |
| SMILES | CC([C@@H](C(=O)NC[C]1[CH][CH][CH][CH][C]1C[NH]1CCCCC1)NC(=O)[C]1[CH][CH][C]([CH][C]1Cl)Cl)C |
| Gibbs energy | -2196.718243 |
| Thermal correction to Energy | 0.6129 |
| Thermal correction to Enthalpy | 0.613844 |
| Thermal correction to Gibbs energy | 0.51644 |
