Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1c(c(n2c(n1)nc(n2)C(F)(F)F)C)CCC(=O)NC[C@H](c3ccco3)[NH+]4CCCC4 |
Molar mass | 451.20693 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.76366 |
Number of basis functions | 532 |
Zero Point Vibrational Energy | 0.50976 |
InChI | InChI=1/C21H26F3N6O2/c1-13-15(14(2)30-20(26-13)27-19(28-30)21(22,23)24)7-8-18(31)25-12-16(17-6-5-11-32-17)29-9-3-4-10-29/h5-6,11,16,29H,3-4,7-10,12H2,1-2H3,(H,25,31)/t16-/m1/s1/f/h25H |
Number of occupied orbitals | 118 |
Energy at 0K | -1584.399754 |
Input SMILES | O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)CCc1c(C)nc2n(c1C)nc(n2)C(F)(F)F |
Number of orbitals | 532 |
Number of virtual orbitals | 414 |
Standard InChI | InChI=1S/C21H26F3N6O2/c1-13-15(14(2)30-20(26-13)27-19(28-30)21(22,23)24)7-8-18(31)25-12-16(17-6-5-11-32-17)29-9-3-4-10-29/h5-6,11,16,29H,3-4,7-10,12H2,1-2H3,(H,25,31)/t16-/m1/s1 |
Total Energy | -1584.371638 |
Entropy | 3.204997D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1584.370694 |
Standard InChI Key | InChIKey=LWYRBJZFBJEIHI-MRXNPFEDSA-N |
Final Isomeric SMILES | C[C]1[N][C]2[N][C]([N]N2C(=C1CCC(=O)NC[C@@H]([NH]3CCCC3)c4occc4)C)C(F)(F)F |
SMILES | O=C(CC[C]1[C]([N][C]2[N][C]([N]N2C=1C)C(F)(F)F)C)NC[C@H](C1=[CH][CH]=CO1)[NH]1CCCC1 |
Gibbs energy | -1584.466251 |
Thermal correction to Energy | 0.537876 |
Thermal correction to Enthalpy | 0.53882 |
Thermal correction to Gibbs energy | 0.443263 |