| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]4N1[C@@H](C[C@@H](C4)[NH2+]C5CC5)c6ccc(cc6)OC(F)(F)F |
| Molar mass | 500.2161 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55603 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.574303 |
| InChI | InChI=1/C27H29F3N3O3/c1-35-26(34)24-14-20-19-4-2-3-5-21(19)32-25(20)23-13-17(31-16-8-9-16)12-22(33(23)24)15-6-10-18(11-7-15)36-27(28,29)30/h2-7,10-11,16-17,22-24,32H,8-9,12-14,31H2,1H3/t17-,22-,23+,24-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1724.809949 |
| Input SMILES | COC(=O)[C@@H]1Cc2c([C@@H]3N1[C@@H](C[C@@H](C3)[NH2+]C1CC1)c1ccc(cc1)OC(F)(F)F)[nH]c1c2cccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H29F3N3O3/c1-35-26(34)24-14-20-19-4-2-3-5-21(19)32-25(20)23-13-17(31-16-8-9-16)12-22(33(23)24)15-6-10-18(11-7-15)36-27(28,29)30/h2-7,10-11,16-17,22-24,32H,8-9,12-14,31H2,1H3/t17-,22-,23+,24-/m0/s1 |
| Total Energy | -1724.780562 |
| Entropy | 3.176321D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1724.779618 |
| Standard InChI Key | InChIKey=QUIGYUWYAIXZEX-ZFWPHHPHSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1CC2=C(N[C]3[CH][CH][CH][CH][C]23)[C@H]4C[C@H](C[C@@H]([C]5[CH][CH][C]([CH][CH]5)OC(F)(F)F)N14)[NH2]C6CC6 |
| SMILES | COC(=O)[C@@H]1C[C]2=C([C@@H]3[N@@]1[C@@H](C[C@@H](C3)[NH2]C1CC1)[C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F)N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1724.87432 |
| Thermal correction to Energy | 0.60369 |
| Thermal correction to Enthalpy | 0.604634 |
| Thermal correction to Gibbs energy | 0.509932 |
