| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2(CCOCC2)CNC(=O)[C@H]3CC34CCN(CC4)C(=O)CC5=CCCCC5 |
| Molar mass | 450.28824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.64367 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.670708 |
| InChI | InChI=1/C28H38N2O3/c31-25(19-22-7-3-1-4-8-22)30-15-11-27(12-16-30)20-24(27)26(32)29-21-28(13-17-33-18-14-28)23-9-5-2-6-10-23/h2,5-7,9-10,24H,1,3-4,8,11-21H2,(H,29,32)/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1415.25616 |
| Input SMILES | O=C([C@H]1CC21CCN(CC2)C(=O)CC1=CCCCC1)NCC1(CCOCC1)c1ccccc1 |
| Number of orbitals | 571 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C28H38N2O3/c31-25(19-22-7-3-1-4-8-22)30-15-11-27(12-16-30)20-24(27)26(32)29-21-28(13-17-33-18-14-28)23-9-5-2-6-10-23/h2,5-7,9-10,24H,1,3-4,8,11-21H2,(H,29,32)/t24-/m1/s1 |
| Total Energy | -1415.227586 |
| Entropy | 3.159920D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1415.226642 |
| Standard InChI Key | InChIKey=OJDLNJAXTYBERP-XMMPIXPASA-N |
| Final Isomeric SMILES | O=C(CC1=CCCCC1)N2CCC3(CC2)C[C@@H]3C(=O)NCC4(CCOCC4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C([C@H]1C[C@@]21CCN(CC2)C(=O)CC1=CCCCC1)NCC1(CCOCC1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1415.320855 |
| Thermal correction to Energy | 0.699283 |
| Thermal correction to Enthalpy | 0.700227 |
| Thermal correction to Gibbs energy | 0.606014 |
