| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)C3=CNN4C3=[NH+][C@H](C[C@H]4C(F)(F)F)c5ccco5 |
| Molar mass | 480.14141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.46051 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.465592 |
| InChI | InChI=1/C22H22ClF3N5O2/c23-14-3-1-4-15(11-14)29-6-8-30(9-7-29)21(32)16-13-27-31-19(22(24,25)26)12-17(28-20(16)31)18-5-2-10-33-18/h1-5,10-11,13,17,19,27-28H,6-9,12H2/t17-,19+/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2024.991652 |
| Input SMILES | Clc1cccc(c1)N1CCN(CC1)C(=O)C1=CNN2C1=[NH+][C@H](C[C@H]2C(F)(F)F)c1ccco1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H22ClF3N5O2/c23-14-3-1-4-15(11-14)29-6-8-30(9-7-29)21(32)16-13-27-31-19(22(24,25)26)12-17(28-20(16)31)18-5-2-10-33-18/h1-5,10-11,13,17,19,27-28H,6-9,12H2/t17-,19+/m1/s1 |
| Total Energy | -2024.96528 |
| Entropy | 2.989267D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2024.964336 |
| Standard InChI Key | InChIKey=DMGVUBBJZKRJEI-MJGOQNOKSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@@H]1C[C@@H](N[C]2[C]([CH]NN12)C(=O)N3CCN(CC3)[C]4[CH][CH][CH][C](Cl)[CH]4)c5occc5 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)[N@@]1CC[N]([C](=O)[C]2[CH][NH][N@@]3[C]2[NH][C@H](C[C@H]3C(F)(F)F)C2=[CH][CH]=CO2)CC1 |
| Gibbs energy | -2025.053461 |
| Thermal correction to Energy | 0.491963 |
| Thermal correction to Enthalpy | 0.492908 |
| Thermal correction to Gibbs energy | 0.403783 |
