| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCN(Cc1ccccc1)C(=O)[C@H]2CCC[NH+](C2)Cc3cccnc3Nc4ccc(cc4)F |
| Molar mass | 491.30604 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40283 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.69253 |
| InChI | InChI=1/C29H38FN5O/c1-33(2)18-19-35(20-23-8-4-3-5-9-23)29(36)25-11-7-17-34(22-25)21-24-10-6-16-31-28(24)32-27-14-12-26(30)13-15-27/h3-6,8-10,12-16,25,33-34H,7,11,17-22H2,1-2H3,(H,31,32)/t25-/m0/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1565.6841 |
| Input SMILES | C[NH+](CCN(C(=O)[C@H]1CCC[NH+](C1)Cc1cccnc1Nc1ccc(cc1)F)Cc1ccccc1)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C29H38FN5O/c1-33(2)18-19-35(20-23-8-4-3-5-9-23)29(36)25-11-7-17-34(22-25)21-24-10-6-16-31-28(24)32-27-14-12-26(30)13-15-27/h3-6,8-10,12-16,25,33-34H,7,11,17-22H2,1-2H3,(H,31,32)/t25-/m0/s1 |
| Total Energy | -1565.652531 |
| Entropy | 3.395204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1565.651587 |
| Standard InChI Key | InChIKey=GPIDYYFVANTAFN-VWLOTQADSA-N |
| Final Isomeric SMILES | C[NH](C)CCN(Cc1ccccc1)C(=O)[C@H]2CCC[NH](C2)Cc3cccnc3Nc4ccc(F)cc4 |
| SMILES | C[NH](CCN(C(=O)[C@H]1CCC[NH](C1)Cc1cccnc1Nc1ccc(cc1)F)Cc1ccccc1)C |
| Gibbs energy | -1565.752815 |
| Thermal correction to Energy | 0.724099 |
| Thermal correction to Enthalpy | 0.725043 |
| Thermal correction to Gibbs energy | 0.623815 |
