| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(cc4F)F)N5CCCCC5 |
| Molar mass | 497.27281 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81862 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.65395 |
| InChI | InChI=1/C28H35F2N4O2/c29-21-8-9-22(24(30)16-21)27(36)34-18-23(28(19-34)10-12-31-13-11-28)26(35)32-17-20-6-2-3-7-25(20)33-14-4-1-5-15-33/h2-3,6-9,16,23H,1,4-5,10-15,17-19,31H2,(H,32,35)/t23-/m1/s1/f/h32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1646.264474 |
| Input SMILES | Fc1ccc(c(c1)F)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1ccccc1N1CCCCC1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35F2N4O2/c29-21-8-9-22(24(30)16-21)27(36)34-18-23(28(19-34)10-12-31-13-11-28)26(35)32-17-20-6-2-3-7-25(20)33-14-4-1-5-15-33/h2-3,6-9,16,23H,1,4-5,10-15,17-19,31H2,(H,32,35)/t23-/m1/s1 |
| Total Energy | -1646.234625 |
| Entropy | 3.222204D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1646.233681 |
| Standard InChI Key | InChIKey=KPNBACBJZFFENH-HSZRJFAPSA-N |
| Final Isomeric SMILES | Fc1ccc(c(F)c1)C(=O)N2C[C@H](C(=O)NCc3ccccc3N4CCCCC4)C5(CC[NH2]CC5)C2 |
| SMILES | Fc1ccc(c(c1)F)C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCc1ccccc1N1CCCCC1 |
| Gibbs energy | -1646.329751 |
| Thermal correction to Energy | 0.683799 |
| Thermal correction to Enthalpy | 0.684743 |
| Thermal correction to Gibbs energy | 0.588674 |
