Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1ccc(c(c1F)F)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H]4C[NH+]5CCC4CC5 |
Molar mass | 448.26498 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.9291 |
Number of basis functions | 548 |
Zero Point Vibrational Energy | 0.621443 |
InChI | InChI=1/C24H34F2N4O2/c1-15-2-3-17(21(26)20(15)25)23(32)30-12-18(24(14-30)6-8-27-9-7-24)22(31)28-19-13-29-10-4-16(19)5-11-29/h2-3,16,18-19,29H,4-14,27H2,1H3,(H,28,31)/t18-,19+/m0/s1/f/h28H |
Number of occupied orbitals | 119 |
Energy at 0K | -1493.965413 |
Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1F)F)C)N[C@@H]1C[NH+]2CCC1CC2 |
Number of orbitals | 548 |
Number of virtual orbitals | 429 |
Standard InChI | InChI=1S/C24H34F2N4O2/c1-15-2-3-17(21(26)20(15)25)23(32)30-12-18(24(14-30)6-8-27-9-7-24)22(31)28-19-13-29-10-4-16(19)5-11-29/h2-3,16,18-19,29H,4-14,27H2,1H3,(H,28,31)/t18-,19+/m0/s1 |
Total Energy | -1493.938251 |
Entropy | 2.982727D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1493.937307 |
Standard InChI Key | InChIKey=UQDGDJSHXWSPMD-RBUKOAKNSA-N |
Final Isomeric SMILES | C[C]1[CH][CH][C]([C](F)[C]1F)C(=O)N2C[C@@H](C(=O)N[C@@H]3C[NH]4CCC3CC4)C5(CC[NH2]CC5)C2 |
SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([C]1F)F)C)N[C@@H]1C[N@@H]2CC[C@H]1CC2 |
Gibbs energy | -1494.026237 |
Thermal correction to Energy | 0.648606 |
Thermal correction to Enthalpy | 0.64955 |
Thermal correction to Gibbs energy | 0.560619 |