| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2ccc(nn2)N3CCC(CC3)C(=O)N4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)F |
| Molar mass | 495.28838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35058 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.667188 |
| InChI | InChI=1/C27H40FN6O2/c28-22-6-4-20(5-7-22)23-8-9-24(31-30-23)32-16-10-21(11-17-32)25(35)33-18-12-27(13-19-33,26(29)36)34-14-2-1-3-15-34/h4-9,21,23-24,30-31,34H,1-3,10-19H2,(H2,29,36)/t23-,24+/m0/s1/f/h29H2 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1618.392191 |
| Input SMILES | Fc1ccc(cc1)c1ccc(nn1)N1CCC(CC1)C(=O)N1CCC(CC1)(C(=O)N)[NH+]1CCCCC1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C27H40FN6O2/c28-22-6-4-20(5-7-22)23-8-9-24(31-30-23)32-16-10-21(11-17-32)25(35)33-18-12-27(13-19-33,26(29)36)34-14-2-1-3-15-34/h4-9,21,23-24,30-31,34H,1-3,10-19H2,(H2,29,36)/t23-,24+/m0/s1 |
| Total Energy | -1618.362205 |
| Entropy | 3.217139D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.361261 |
| Standard InChI Key | InChIKey=JUJLLVGHOLKTRS-BJKOFHAPSA-N |
| Final Isomeric SMILES | NC(=O)[C@@]1(CCN(CC1)C(=O)[C@@H]2CCN(CC2)[C@H]3NN[C@@H](C=C3)c4ccc(F)cc4)[NH]5CCCCC5 |
| SMILES | Fc1ccc(cc1)[C@H]1NN[C@@H](C=C1)N1CC[C@H](CC1)C(=O)N1CC[C@](CC1)(C(=O)N)[NH]1CCCCC1 |
| Gibbs energy | -1618.45718 |
| Thermal correction to Energy | 0.697174 |
| Thermal correction to Enthalpy | 0.698118 |
| Thermal correction to Gibbs energy | 0.602199 |
