| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC(=O)NN3C(=O)[C@@](NC3=O)(C)CCc4ccccc4 |
| Molar mass | 495.22818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29998 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.581074 |
| InChI | InChI=1/C26H30FN5O4/c1-18(33)20-8-9-22(21(27)16-20)31-14-12-30(13-15-31)17-23(34)29-32-24(35)26(2,28-25(32)36)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,28,36)(H,29,34)/t26-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1672.624595 |
| Input SMILES | O=C(NN1C(=O)N[C@](C1=O)(C)CCc1ccccc1)CN1CCN(CC1)c1ccc(cc1F)C(=O)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H30FN5O4/c1-18(33)20-8-9-22(21(27)16-20)31-14-12-30(13-15-31)17-23(34)29-32-24(35)26(2,28-25(32)36)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,28,36)(H,29,34)/t26-/m1/s1 |
| Total Energy | -1672.592912 |
| Entropy | 3.443032D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1672.591968 |
| Standard InChI Key | InChIKey=SDIJIHALTCXKCZ-AREMUKBSSA-N |
| Final Isomeric SMILES | CC(=O)[C]1[CH][CH][C]([C](F)[CH]1)N2CCN(CC2)CC(=O)NN3C(=O)N[C@](C)(CC[C]4[CH][CH][CH][CH][CH]4)C3=O |
| SMILES | O=C(NN1C(=O)N[C@](C1=O)(C)CC[C]1[CH][CH][CH][CH][CH]1)CN1CC[N@](CC1)[C]1[CH][CH][C]([CH][C]1F)C(=O)C |
| Gibbs energy | -1672.694622 |
| Thermal correction to Energy | 0.612757 |
| Thermal correction to Enthalpy | 0.613701 |
| Thermal correction to Gibbs energy | 0.511046 |
