| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)[C@@H]2CC3=C([C@@H](CC(=O)N3)c4ccc(c(c4)[N+](=O)[O-])Cl)C(=O)C2)OC |
| Molar mass | 456.10881 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31494 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.444418 |
| InChI | InChI=1/C23H21ClN2O6/c1-31-14-4-6-21(32-2)15(10-14)13-7-18-23(20(27)9-13)16(11-22(28)25-18)12-3-5-17(24)19(8-12)26(29)30/h3-6,8,10,13,16H,7,9,11H2,1-2H3,(H,25,28)/t13-,16+/m1/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1900.187546 |
| Input SMILES | COc1ccc(c(c1)[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(c(c1)[N+](=O)[O-])Cl)OC |
| Number of orbitals | 526 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H21ClN2O6/c1-31-14-4-6-21(32-2)15(10-14)13-7-18-23(20(27)9-13)16(11-22(28)25-18)12-3-5-17(24)19(8-12)26(29)30/h3-6,8,10,13,16H,7,9,11H2,1-2H3,(H,25,28)/t13-,16+/m1/s1 |
| Total Energy | -1900.160874 |
| Entropy | 2.956767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1900.15993 |
| Standard InChI Key | InChIKey=ASCWAMZTUBAJCD-CJNGLKHVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)[C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3[C]4[CH][CH][C](Cl)[C]([CH]4)N([O])[O] |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@H]2[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl)OC |
| Gibbs energy | -1900.248086 |
| Thermal correction to Energy | 0.47109 |
| Thermal correction to Enthalpy | 0.472034 |
| Thermal correction to Gibbs energy | 0.383878 |
