| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CO[C@H]1[C@@H](c2ccccc2C13CC[NH+](CC3)Cc4ccc5cccc(c5n4)F)NC(=O)c6ccco6 |
| Molar mass | 486.2193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02187 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.579682 |
| InChI | InChI=1/C29H35FN3O3/c1-35-27-26(32-28(34)24-10-5-17-36-24)21-7-2-3-8-22(21)29(27)13-15-33(16-14-29)18-20-12-11-19-6-4-9-23(30)25(19)31-20/h2-8,10-12,17,19-20,23,25-27,31,33H,9,13-16,18H2,1H3,(H,32,34)/t19-,20+,23-,25-,26-,27+/m1/s1/f/h32H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1601.684662 |
| Input SMILES | CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CC[NH+](CC3)Cc1ccc3c(n1)c(F)ccc3)cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H35FN3O3/c1-35-27-26(32-28(34)24-10-5-17-36-24)21-7-2-3-8-22(21)29(27)13-15-33(16-14-29)18-20-12-11-19-6-4-9-23(30)25(19)31-20/h2-8,10-12,17,19-20,23,25-27,31,33H,9,13-16,18H2,1H3,(H,32,34)/t19-,20+,23-,25-,26-,27+/m1/s1 |
| Total Energy | -1601.656679 |
| Entropy | 3.047359D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1601.655735 |
| Standard InChI Key | InChIKey=MWNJJDLJIVEAMM-BMMIIBTBSA-N |
| Final Isomeric SMILES | CO[C@H]1[C@H](NC(=O)c2occc2)c3ccccc3C14CC[NH](CC4)C[C@H]5N[C@H]6[C@H](F)CC=C[C@@H]6C=C5 |
| SMILES | CO[C@H]1[C@H](NC(=O)c2ccco2)c2c([C@@]31CC[NH](CC3)C[C@@H]1C=C[C@@H]3[C@@H](N1)[C@H](F)CC=C3)cccc2 |
| Gibbs energy | -1601.746592 |
| Thermal correction to Energy | 0.607666 |
| Thermal correction to Enthalpy | 0.60861 |
| Thermal correction to Gibbs energy | 0.517752 |
