| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@@H]2CCCCCN2CN3C(=O)C4(CCCCC4)NC3=O |
| Molar mass | 385.23654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.0687 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.55215 |
| InChI | InChI=1/C22H31N3O3/c1-28-18-11-9-17(10-12-18)19-8-4-2-7-15-24(19)16-25-20(26)22(23-21(25)27)13-5-3-6-14-22/h9-12,19H,2-8,13-16H2,1H3,(H,23,27)/t19-/m0/s1/f/h23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1238.57838 |
| Input SMILES | COc1ccc(cc1)[C@@H]1CCCCCN1CN1C(=O)NC2(C1=O)CCCCC2 |
| Number of orbitals | 482 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H31N3O3/c1-28-18-11-9-17(10-12-18)19-8-4-2-7-15-24(19)16-25-20(26)22(23-21(25)27)13-5-3-6-14-22/h9-12,19H,2-8,13-16H2,1H3,(H,23,27)/t19-/m0/s1 |
| Total Energy | -1238.5539 |
| Entropy | 2.732249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1238.552956 |
| Standard InChI Key | InChIKey=QBJWZVKDMFOPFJ-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CCCCCN2CN3C(=O)NC4(CCCCC4)C3=O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CCCCCN1CN1C(=O)NC2(C1=O)CCCCC2 |
| Gibbs energy | -1238.634418 |
| Thermal correction to Energy | 0.57663 |
| Thermal correction to Enthalpy | 0.577575 |
| Thermal correction to Gibbs energy | 0.496113 |
