| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C[NH+]2CCC[C@@H](C2)C(=O)NC34CC5CC(C3)CC(C5)C4)Cl)Cl |
| Molar mass | 421.18134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87114 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.554165 |
| InChI | InChI=1/C23H31Cl2N2O/c24-20-4-3-15(9-21(20)25)13-27-5-1-2-19(14-27)22(28)26-23-10-16-6-17(11-23)8-18(7-16)12-23/h3-4,9,16-19,27H,1-2,5-8,10-14H2,(H,26,28)/t16-,17+,18-,19-,23-/m0/s1/f/h26H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1991.044046 |
| Input SMILES | O=C([C@H]1CCC[NH+](C1)Cc1ccc(c(c1)Cl)Cl)NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 490 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C23H31Cl2N2O/c24-20-4-3-15(9-21(20)25)13-27-5-1-2-19(14-27)22(28)26-23-10-16-6-17(11-23)8-18(7-16)12-23/h3-4,9,16-19,27H,1-2,5-8,10-14H2,(H,26,28)/t16-,17+,18-,19-,23-/m0/s1 |
| Total Energy | -1991.021253 |
| Entropy | 2.675834D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.020308 |
| Standard InChI Key | InChIKey=CRMDKZUZZIOLAF-PXOAAQNESA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][C]1Cl)C[NH]2CCC[C@@H](C2)C(=O)NC34CC5CC(CC(C5)C3)C4 |
| SMILES | O=[C]([NH][C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)[C@H]1CCC[NH](C1)C[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -1991.100088 |
| Thermal correction to Energy | 0.576958 |
| Thermal correction to Enthalpy | 0.577902 |
| Thermal correction to Gibbs energy | 0.498123 |
