| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1[C@H](c2ccccc2N1Cc3ccc(cc3Cl)Cl)C[NH2+]CCc4c[nH]c5c4cccc5 |
| Molar mass | 464.16603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80827 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.53714 |
| InChI | InChI=1/C27H28Cl2N3/c1-18-24(16-30-13-12-19-15-31-26-8-4-2-6-22(19)26)23-7-3-5-9-27(23)32(18)17-20-10-11-21(28)14-25(20)29/h2-11,14-15,18,24,31H,12-13,16-17,30H2,1H3/t18-,24-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2120.33353 |
| Input SMILES | Clc1ccc(c(c1)Cl)CN1[C@H](C)[C@H](c2c1cccc2)C[NH2+]CCc1c[nH]c2c1cccc2 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C27H28Cl2N3/c1-18-24(16-30-13-12-19-15-31-26-8-4-2-6-22(19)26)23-7-3-5-9-27(23)32(18)17-20-10-11-21(28)14-25(20)29/h2-11,14-15,18,24,31H,12-13,16-17,30H2,1H3/t18-,24-/m1/s1 |
| Total Energy | -2120.306855 |
| Entropy | 3.014758D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.305911 |
| Standard InChI Key | InChIKey=RLYYCWLQSXEZOT-HOYKHHGWSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H](C[NH2]CCC2=CN[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][CH][CH][C]4N1C[C]5[CH][CH][C](Cl)[CH][C]5Cl |
| SMILES | C[C@H]1N(C[C]2[CH][CH][C]([CH][C]2Cl)Cl)[C]2[C]([CH][CH][CH][CH]2)[C@@H]1C[NH2]CC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -2120.395796 |
| Thermal correction to Energy | 0.563815 |
| Thermal correction to Enthalpy | 0.564759 |
| Thermal correction to Gibbs energy | 0.474874 |
