| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CNC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)[C@@H]3COc4ccccc4O3)Oc5ccc(cc5)F |
| Molar mass | 498.24042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97018 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.626914 |
| InChI | InChI=1/C27H33FN3O5/c1-18(35-20-8-6-19(28)7-9-20)14-30-25(32)21-15-31(17-27(21)10-12-29-13-11-27)26(33)24-16-34-22-4-2-3-5-23(22)36-24/h2-9,18,21,24H,10-17,29H2,1H3,(H,30,32)/t18-,21-,24-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1677.944478 |
| Input SMILES | C[C@H](Oc1ccc(cc1)F)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1COc2c(O1)cccc2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33FN3O5/c1-18(35-20-8-6-19(28)7-9-20)14-30-25(32)21-15-31(17-27(21)10-12-29-13-11-27)26(33)24-16-34-22-4-2-3-5-23(22)36-24/h2-9,18,21,24H,10-17,29H2,1H3,(H,30,32)/t18-,21-,24-/m0/s1 |
| Total Energy | -1677.914262 |
| Entropy | 3.298776D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.913318 |
| Standard InChI Key | InChIKey=AQIWWEABTYLDPC-XZOYJPPVSA-N |
| Final Isomeric SMILES | C[C@@H](CNC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)[C@@H]3CO[C]4[CH][CH][CH][CH][C]4O3)O[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | C[C@H](O[C]1[CH][CH][C]([CH][CH]1)F)C[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1678.011671 |
| Thermal correction to Energy | 0.65713 |
| Thermal correction to Enthalpy | 0.658074 |
| Thermal correction to Gibbs energy | 0.559722 |
