| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1C(F)(F)F)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCNc4ccccc4 |
| Molar mass | 505.24265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88554 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.611819 |
| InChI | InChI=1/C26H32F3N4O3/c1-36-22-8-7-18(15-20(22)26(27,28)29)24(35)33-16-21(25(17-33)9-11-30-12-10-25)23(34)32-14-13-31-19-5-3-2-4-6-19/h2-8,15,21,31H,9-14,16-17,30H2,1H3,(H,32,34)/t21-/m0/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1743.129807 |
| Input SMILES | COc1ccc(cc1C(F)(F)F)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCCNc1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H32F3N4O3/c1-36-22-8-7-18(15-20(22)26(27,28)29)24(35)33-16-21(25(17-33)9-11-30-12-10-25)23(34)32-14-13-31-19-5-3-2-4-6-19/h2-8,15,21,31H,9-14,16-17,30H2,1H3,(H,32,34)/t21-/m0/s1 |
| Total Energy | -1743.098518 |
| Entropy | 3.388865D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1743.097574 |
| Standard InChI Key | InChIKey=RDNBMKLCXRIWSJ-NRFANRHFSA-N |
| Final Isomeric SMILES | COc1ccc(cc1C(F)(F)F)C(=O)N2C[C@@H](C(=O)NCCNc3ccccc3)C4(CC[NH2]CC4)C2 |
| SMILES | COc1ccc(cc1C(F)(F)F)C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCCNc1ccccc1 |
| Gibbs energy | -1743.198613 |
| Thermal correction to Energy | 0.643109 |
| Thermal correction to Enthalpy | 0.644053 |
| Thermal correction to Gibbs energy | 0.543014 |
