| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+](CCCO)Cc4ccc(c(c4)OC)OC)C |
| Molar mass | 458.29065 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57536 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.693657 |
| InChI | InChI=1/C27H40NO5/c1-18-7-5-10-27(2)15-25-20(14-22(18)27)21(26(30)33-25)17-28(11-6-12-29)16-19-8-9-23(31-3)24(13-19)32-4/h8-9,13-14,18,20-21,25,28-29H,5-7,10-12,15-17H2,1-4H3/t18-,20+,21+,25+,27+/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1473.575124 |
| Input SMILES | OCCC[NH+](C[C@H]1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccc(c(c1)OC)OC |
| Number of orbitals | 575 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C27H40NO5/c1-18-7-5-10-27(2)15-25-20(14-22(18)27)21(26(30)33-25)17-28(11-6-12-29)16-19-8-9-23(31-3)24(13-19)32-4/h8-9,13-14,18,20-21,25,28-29H,5-7,10-12,15-17H2,1-4H3/t18-,20+,21+,25+,27+/m0/s1 |
| Total Energy | -1473.54384 |
| Entropy | 3.289552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1473.542895 |
| Standard InChI Key | InChIKey=CXPVEUXDIQWZDV-GPDUQRLWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C[NH](CCCO)C[C@@H]2[C@H]3C=C4[C@@H](C)CCC[C@]4(C)C[C@H]3OC2=O |
| SMILES | OCCC[NH](C[C]1[CH][CH][C]([C]([CH]1)OC)OC)C[C@H]1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C |
| Gibbs energy | -1473.640973 |
| Thermal correction to Energy | 0.724941 |
| Thermal correction to Enthalpy | 0.725885 |
| Thermal correction to Gibbs energy | 0.627807 |
