| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)OCCNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(c(c4)F)C(F)(F)F)F |
| Molar mass | 512.19726 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0861 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.545639 |
| InChI | InChI=1/C25H27F5N3O3/c26-19-3-1-2-4-21(19)36-12-11-32-22(34)18-14-33(15-24(18)7-9-31-10-8-24)23(35)16-5-6-17(20(27)13-16)25(28,29)30/h1-6,13,18H,7-12,14-15,31H2,(H,32,34)/t18-/m0/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1846.844546 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1)F)C(F)(F)F)NCCOc1ccccc1F |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H27F5N3O3/c26-19-3-1-2-4-21(19)36-12-11-32-22(34)18-14-33(15-24(18)7-9-31-10-8-24)23(35)16-5-6-17(20(27)13-16)25(28,29)30/h1-6,13,18H,7-12,14-15,31H2,(H,32,34)/t18-/m0/s1 |
| Total Energy | -1846.8143 |
| Entropy | 3.307597D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1846.813356 |
| Standard InChI Key | InChIKey=WXBCYLDQOQMQLW-SFHVURJKSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1OCCNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][C]([C](F)[CH]4)C(F)(F)F |
| SMILES | O=[C]([NH]CCO[C]1[CH][CH][CH][CH][C]1F)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)F)C(F)(F)F |
| Gibbs energy | -1846.911972 |
| Thermal correction to Energy | 0.575885 |
| Thermal correction to Enthalpy | 0.57683 |
| Thermal correction to Gibbs energy | 0.478213 |
