| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(=O)Nc1ccc(cc1)[C@@H]2[C@H](N(C(=O)O2)Cc3cccc(c3)C)C(=O)N4CCN(CC4)C(=O)C |
| Molar mass | 492.23727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8238 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.608164 |
| InChI | InChI=1/C27H32N4O5/c1-4-23(33)28-22-10-8-21(9-11-22)25-24(26(34)30-14-12-29(13-15-30)19(3)32)31(27(35)36-25)17-20-7-5-6-18(2)16-20/h5-11,16,24-25H,4,12-15,17H2,1-3H3,(H,28,33)/t24-,25+/m0/s1/f/h28H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1632.667955 |
| Input SMILES | CCC(=O)Nc1ccc(cc1)[C@H]1OC(=O)N([C@@H]1C(=O)N1CCN(CC1)C(=O)C)Cc1cccc(c1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32N4O5/c1-4-23(33)28-22-10-8-21(9-11-22)25-24(26(34)30-14-12-29(13-15-30)19(3)32)31(27(35)36-25)17-20-7-5-6-18(2)16-20/h5-11,16,24-25H,4,12-15,17H2,1-3H3,(H,28,33)/t24-,25+/m0/s1 |
| Total Energy | -1632.635266 |
| Entropy | 3.606775D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.634322 |
| Standard InChI Key | InChIKey=OTKCXVHLHUDDDI-LOSJGSFVSA-N |
| Final Isomeric SMILES | CCC(=O)Nc1ccc(cc1)[C@H]2OC(=O)N(Cc3cccc(C)c3)[C@@H]2C(=O)N4CCN(CC4)C(C)=O |
| SMILES | CCC(=O)Nc1ccc(cc1)[C@H]1OC(=O)N([C@@H]1C(=O)N1CCN(CC1)C(=O)C)Cc1cccc(c1)C |
| Gibbs energy | -1632.741858 |
| Thermal correction to Energy | 0.640854 |
| Thermal correction to Enthalpy | 0.641798 |
| Thermal correction to Gibbs energy | 0.534261 |
