| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@]6(CCC[C@@]([C@H]6CC[C@]5([C@@H]3C2=O)C=C4C(C)C)(C)C(=O)[O-])C |
| Molar mass | 488.28008 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34024 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.683725 |
| InChI | InChI=1/C31H38NO4/c1-17(2)21-16-31-13-10-22-29(4,11-7-12-30(22,5)28(35)36)23(31)15-20(21)24-25(31)27(34)32(26(24)33)19-9-6-8-18(3)14-19/h6,8-9,14,16-17,20,22-25H,7,10-13,15H2,1-5H3/t20-,22-,23-,24+,25-,29-,30+,31-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1549.33262 |
| Input SMILES | Cc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]13CC[C@H]4[C@]([C@@H]3C[C@H]2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)[O-] |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C31H38NO4/c1-17(2)21-16-31-13-10-22-29(4,11-7-12-30(22,5)28(35)36)23(31)15-20(21)24-25(31)27(34)32(26(24)33)19-9-6-8-18(3)14-19/h6,8-9,14,16-17,20,22-25H,7,10-13,15H2,1-5H3/t20-,22-,23-,24+,25-,29-,30+,31-/m0/s1 |
| Total Energy | -1549.302087 |
| Entropy | 3.118665D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1549.301143 |
| Standard InChI Key | InChIKey=XMFQZQMJDWDWRG-WYBWAZTESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@@]6(C)CCC[C@@](C)([C]([O])[O])[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O |
| SMILES | O=C1N([C]2[CH][CH][CH][C]([CH]2)C)C(=O)[C@H]2[C@@H]1[C@@]13CC[C@H]4[C@]([C@@H]3C[C@H]2C(=C1)C(C)C)(C)CCC[C@@]4(C)[C]([O])[O] |
| Gibbs energy | -1549.394126 |
| Thermal correction to Energy | 0.714259 |
| Thermal correction to Enthalpy | 0.715203 |
| Thermal correction to Gibbs energy | 0.622219 |
