| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1[nH]cc2CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(c(c5F)F)C |
| Molar mass | 495.25716 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6684 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.625327 |
| InChI | InChI=1/C28H33F2N4O2/c1-17-6-7-21(24(30)23(17)29)27(36)34-15-22(28(16-34)9-12-31-13-10-28)26(35)32-11-8-19-14-33-25-18(2)4-3-5-20(19)25/h3-7,14,22,33H,8-13,15-16,31H2,1-2H3,(H,32,35)/t22-/m0/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1645.142589 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1F)F)C)NCCc1c[nH]c2c1cccc2C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C28H33F2N4O2/c1-17-6-7-21(24(30)23(17)29)27(36)34-15-22(28(16-34)9-12-31-13-10-28)26(35)32-11-8-19-14-33-25-18(2)4-3-5-20(19)25/h3-7,14,22,33H,8-13,15-16,31H2,1-2H3,(H,32,35)/t22-/m0/s1 |
| Total Energy | -1645.111313 |
| Entropy | 3.304276D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1645.110369 |
| Standard InChI Key | InChIKey=UJMCJXWPVLWFAU-QFIPXVFZSA-N |
| Final Isomeric SMILES | Cc1ccc(c(F)c1F)C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C5(CC[NH2]CC5)C2 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(c(c1F)F)C)NCCc1c[nH]c2c1cccc2C |
| Gibbs energy | -1645.208886 |
| Thermal correction to Energy | 0.656603 |
| Thermal correction to Enthalpy | 0.657547 |
| Thermal correction to Gibbs energy | 0.55903 |
