| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](c1cc(c2c(c1)OC(C[C@H]2C3=CC[NH+](CC3)Cc4ccc5ccccc5c4)(C)C)O)O |
| Molar mass | 486.30082 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11548 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.711747 |
| InChI | InChI=1/C32H40NO3/c1-4-5-10-28(34)26-18-29(35)31-27(20-32(2,3)36-30(31)19-26)24-13-15-33(16-14-24)21-22-11-12-23-8-6-7-9-25(23)17-22/h6-9,11-13,17-19,27-28,33-35H,4-5,10,14-16,20-21H2,1-3H3/t27-,28+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1513.218045 |
| Input SMILES | CCCC[C@H](c1cc(O)c2c(c1)OC(C[C@H]2C1=CC[NH+](CC1)Cc1ccc2c(c1)cccc2)(C)C)O |
| Number of orbitals | 620 |
| Number of virtual orbitals | 489 |
| Standard InChI | InChI=1S/C32H40NO3/c1-4-5-10-28(34)26-18-29(35)31-27(20-32(2,3)36-30(31)19-26)24-13-15-33(16-14-24)21-22-11-12-23-8-6-7-9-25(23)17-22/h6-9,11-13,17-19,27-28,33-35H,4-5,10,14-16,20-21H2,1-3H3/t27-,28+/m0/s1 |
| Total Energy | -1513.18601 |
| Entropy | 3.356968D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1513.185065 |
| Standard InChI Key | InChIKey=VGDMZKWMNRMVOY-WUFINQPMSA-N |
| Final Isomeric SMILES | CCCC[C@@H](O)[C]1[CH][C](O)[C]2[C]([CH]1)OC(C)(C)C[C@H]2C3=CC[NH](CC3)CC4=C[C]5C=CC=C[C]5C=C4 |
| SMILES | CCCC[C@H]([C]1[CH][C]([C]2[C]([CH]1)OC(C[C@H]2C1=CC[NH](CC1)C[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)(C)C)O)O |
| Gibbs energy | -1513.285153 |
| Thermal correction to Energy | 0.743782 |
| Thermal correction to Enthalpy | 0.744727 |
| Thermal correction to Gibbs energy | 0.644639 |
