| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N(C(=O)N[C@H]1c2ccccc2Cl)CC=C)CN3CCN(CC3)C(=O)C4CCCC4 |
| Molar mass | 514.23468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84175 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.645349 |
| InChI | InChI=1/C27H35ClN4O4/c1-3-13-32-22(18-30-14-16-31(17-15-30)25(33)19-9-5-6-10-19)23(26(34)36-4-2)24(29-27(32)35)20-11-7-8-12-21(20)28/h3,7-8,11-12,19,24H,1,4-6,9-10,13-18H2,2H3,(H,29,35)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2018.92474 |
| Input SMILES | C=CCN1C(=O)N[C@H](C(=C1CN1CCN(CC1)C(=O)C1CCCC1)C(=O)OCC)c1ccccc1Cl |
| Number of orbitals | 614 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H35ClN4O4/c1-3-13-32-22(18-30-14-16-31(17-15-30)25(33)19-9-5-6-10-19)23(26(34)36-4-2)24(29-27(32)35)20-11-7-8-12-21(20)28/h3,7-8,11-12,19,24H,1,4-6,9-10,13-18H2,2H3,(H,29,35)/t24-/m0/s1 |
| Total Energy | -2018.891909 |
| Entropy | 3.508905D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2018.890965 |
| Standard InChI Key | InChIKey=MQLMEXITYVHDSH-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CCN(CC2)C(=O)C3CCCC3)N(CC=C)C(=O)N[C@H]1c4ccccc4Cl |
| SMILES | C=CCN1C(=O)N[C@H](C(=C1CN1CCN(CC1)C(=O)C1CCCC1)C(=O)OCC)c1ccccc1Cl |
| Gibbs energy | -2018.995583 |
| Thermal correction to Energy | 0.67818 |
| Thermal correction to Enthalpy | 0.679124 |
| Thermal correction to Gibbs energy | 0.574505 |
