| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)[C@@H]2Cc3cc(ccc3N4[C@@H]2C[NH+](CC4)C5CCCC5)C(F)(F)F)F |
| Molar mass | 462.21685 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12284 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.545062 |
| InChI | InChI=1/C25H28F4N3O/c26-18-6-8-19(9-7-18)30-24(33)21-14-16-13-17(25(27,28)29)5-10-22(16)32-12-11-31(15-23(21)32)20-3-1-2-4-20/h5-10,13,20-21,23,31H,1-4,11-12,14-15H2,(H,30,33)/t21-,23-/m1/s1/f/h30H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1598.269874 |
| Input SMILES | O=C([C@@H]1Cc2cc(ccc2N2[C@@H]1C[NH+](CC2)C1CCCC1)C(F)(F)F)Nc1ccc(cc1)F |
| Number of orbitals | 551 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C25H28F4N3O/c26-18-6-8-19(9-7-18)30-24(33)21-14-16-13-17(25(27,28)29)5-10-22(16)32-12-11-31(15-23(21)32)20-3-1-2-4-20/h5-10,13,20-21,23,31H,1-4,11-12,14-15H2,(H,30,33)/t21-,23-/m1/s1 |
| Total Energy | -1598.24333 |
| Entropy | 3.018380D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.242386 |
| Standard InChI Key | InChIKey=ZFHFQEFPTIJLPU-FYYLOGMGSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2C[C]3[CH][C]([CH][CH][C]3N4CC[NH](C[C@H]24)C5CCCC5)C(F)(F)F |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([CH][CH]1)F)[C@@H]1C[C]2[CH][C]([CH][CH][C]2[N@@]2[C@@H]1C[N@H](CC2)C1CCCC1)C(F)(F)F |
| Gibbs energy | -1598.332379 |
| Thermal correction to Energy | 0.571606 |
| Thermal correction to Enthalpy | 0.57255 |
| Thermal correction to Gibbs energy | 0.482557 |
