| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)[C@H](c2ccccc2)[NH+]3CCCN(CC3)c4ccc(cn4)C(F)(F)F)OC |
| Molar mass | 499.23209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42677 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.585498 |
| InChI | InChI=1/C27H30F3N4O2/c1-19-9-11-23(36-2)22(17-19)32-26(35)25(20-7-4-3-5-8-20)34-14-6-13-33(15-16-34)24-12-10-21(18-31-24)27(28,29)30/h3-5,7-12,17-18,25,34H,6,13-16H2,1-2H3,(H,32,35)/t25-/m0/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1705.000576 |
| Input SMILES | COc1ccc(cc1NC(=O)[C@H](c1ccccc1)[NH+]1CCCN(CC1)c1ccc(cn1)C(F)(F)F)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30F3N4O2/c1-19-9-11-23(36-2)22(17-19)32-26(35)25(20-7-4-3-5-8-20)34-14-6-13-33(15-16-34)24-12-10-21(18-31-24)27(28,29)30/h3-5,7-12,17-18,25,34H,6,13-16H2,1-2H3,(H,32,35)/t25-/m0/s1 |
| Total Energy | -1704.969798 |
| Entropy | 3.376388D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1704.968854 |
| Standard InChI Key | InChIKey=IKCBDYSFJZJUTF-VWLOTQADSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](C)[CH][C]1NC(=O)[C@H]([C]2[CH][CH][CH][CH][CH]2)[NH]3CCCN(CC3)[C]4[CH][CH][C]([CH][N]4)C(F)(F)F |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1[NH][C](=O)[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH]1CCC[N@@](CC1)[C]1[CH][CH][C]([CH][N]1)C(F)(F)F)C |
| Gibbs energy | -1705.069521 |
| Thermal correction to Energy | 0.616275 |
| Thermal correction to Enthalpy | 0.617219 |
| Thermal correction to Gibbs energy | 0.516552 |
