| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl |
| Molar mass | 511.22378 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85754 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.636388 |
| InChI | InChI=1/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1/f/h30-31H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2001.805701 |
| Input SMILES | O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)Nc1ccc(cc1)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1 |
| Total Energy | -2001.775825 |
| Entropy | 3.263492D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2001.774881 |
| Standard InChI Key | InChIKey=PDFDSRXZTPLNIZ-SUWSLWCISA-N |
| Final Isomeric SMILES | Clc1ccc(NC(=O)[C@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CCCCC5)[C@@H]4C(=O)NC6CCCCC6)cc1 |
| SMILES | O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)Nc1ccc(cc1)Cl |
| Gibbs energy | -2001.872182 |
| Thermal correction to Energy | 0.666263 |
| Thermal correction to Enthalpy | 0.667208 |
| Thermal correction to Gibbs energy | 0.569907 |
