| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc([nH]2)CNC(=O)[C@H]3CN(CC34CC[NH2+]CC4)C(=O)[C@@H]5CCCN5C(=O)C(F)(F)F |
| Molar mass | 506.2379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99602 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.602523 |
| InChI | InChI=1/C25H31F3N5O3/c26-25(27,28)23(36)33-11-3-6-20(33)22(35)32-14-18(24(15-32)7-9-29-10-8-24)21(34)30-13-17-12-16-4-1-2-5-19(16)31-17/h1-2,4-5,12,18,20,31H,3,6-11,13-15,29H2,(H,30,34)/t18-,20+/m1/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1759.176969 |
| Input SMILES | O=C([C@@H]1CCCN1C(=O)C(F)(F)F)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1cc2c([nH]1)cccc2 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C25H31F3N5O3/c26-25(27,28)23(36)33-11-3-6-20(33)22(35)32-14-18(24(15-32)7-9-29-10-8-24)21(34)30-13-17-12-16-4-1-2-5-19(16)31-17/h1-2,4-5,12,18,20,31H,3,6-11,13-15,29H2,(H,30,34)/t18-,20+/m1/s1 |
| Total Energy | -1759.147002 |
| Entropy | 3.233372D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.146057 |
| Standard InChI Key | InChIKey=XVXVNRXFYCHLSV-QUCCMNQESA-N |
| Final Isomeric SMILES | FC(F)(F)C(=O)N1CCC[C@H]1C(=O)N2C[C@H](C(=O)NCc3[nH]c4ccccc4c3)C5(CC[NH2]CC5)C2 |
| SMILES | O=C([C@@H]1CCCN1C(=O)C(F)(F)F)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCc1cc2c([nH]1)cccc2 |
| Gibbs energy | -1759.24246 |
| Thermal correction to Energy | 0.63249 |
| Thermal correction to Enthalpy | 0.633434 |
| Thermal correction to Gibbs energy | 0.537032 |
