| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CCN1C(=O)[C@](NC1=O)(Cc2cccc(c2)F)C3CC[NH+](CC3)Cc4ccc(c(c4C)C)OC |
| Molar mass | 492.26625 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86761 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.64643 |
| InChI | InChI=1/C29H35FN3O3/c1-5-6-14-33-27(34)29(31-28(33)35,18-22-8-7-9-25(30)17-22)24-12-15-32(16-13-24)19-23-10-11-26(36-4)21(3)20(23)2/h7-11,17,24,32H,12-16,18-19H2,1-4H3,(H,31,35)/t29-/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1605.092359 |
| Input SMILES | CC#CCN1C(=O)N[C@@](C1=O)(Cc1cccc(c1)F)C1CC[NH+](CC1)Cc1ccc(c(c1C)C)OC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H35FN3O3/c1-5-6-14-33-27(34)29(31-28(33)35,18-22-8-7-9-25(30)17-22)24-12-15-32(16-13-24)19-23-10-11-26(36-4)21(3)20(23)2/h7-11,17,24,32H,12-16,18-19H2,1-4H3,(H,31,35)/t29-/m0/s1 |
| Total Energy | -1605.059166 |
| Entropy | 3.503706D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1605.058222 |
| Standard InChI Key | InChIKey=QDORUVZGTHOSTG-LJAQVGFWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](C[NH]2CCC(CC2)[C@]3(C[C]4[CH][CH][CH][C](F)[CH]4)NC(=O)N(CC#CC)C3=O)[C](C)[C]1C |
| SMILES | CC#CCN1C(=O)N[C@@](C1=O)(C[C]1[CH][CH][CH][C]([CH]1)F)[C@@H]1CC[NH](CC1)C[C]1[CH][CH][C]([C]([C]1C)C)OC |
| Gibbs energy | -1605.162685 |
| Thermal correction to Energy | 0.679623 |
| Thermal correction to Enthalpy | 0.680567 |
| Thermal correction to Gibbs energy | 0.576103 |
