| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@H](C(=O)NCCc1ccccc1F)N2C(=O)[C@@]3(c4c(c5ccccc5[nH]4)CCN3C2=O)C |
| Molar mass | 490.23802 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12991 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.596575 |
| InChI | InChI=1/C28H31FN4O3/c1-17(2)16-23(25(34)30-14-12-18-8-4-6-10-21(18)29)33-26(35)28(3)24-20(13-15-32(28)27(33)36)19-9-5-7-11-22(19)31-24/h4-11,17,23,31H,12-16H2,1-3H3,(H,30,34)/t23-,28-/m0/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1619.696053 |
| Input SMILES | CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCc1ccccc1F)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H31FN4O3/c1-17(2)16-23(25(34)30-14-12-18-8-4-6-10-21(18)29)33-26(35)28(3)24-20(13-15-32(28)27(33)36)19-9-5-7-11-22(19)31-24/h4-11,17,23,31H,12-16H2,1-3H3,(H,30,34)/t23-,28-/m0/s1 |
| Total Energy | -1619.665167 |
| Entropy | 3.310381D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.664222 |
| Standard InChI Key | InChIKey=XFVYGPGMASJUSM-FIPFOOKPSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](N1C(=O)N2CCC3=C(N[C]4[CH][CH][CH][CH][C]34)[C@@]2(C)C1=O)C(=O)NCC[C]5[CH][CH][CH][CH][C]5F |
| SMILES | CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)C1=[C]([C]3[C]([CH][CH][CH][CH]3)N1)CC2)C(=O)NCC[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -1619.762921 |
| Thermal correction to Energy | 0.627462 |
| Thermal correction to Enthalpy | 0.628406 |
| Thermal correction to Gibbs energy | 0.529708 |
