| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CC(=O)NC2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)C(F)(F)F |
| Molar mass | 459.20079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32065 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.516556 |
| InChI | InChI=1/C24H26F3N4O2/c1-16-4-2-3-5-18(16)14-21(32)28-20-10-12-31(13-11-20)15-22-29-23(30-33-22)17-6-8-19(9-7-17)24(25,26)27/h2-9,20,31H,10-15H2,1H3,(H,28,32)/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1589.111236 |
| Input SMILES | O=C(Cc1ccccc1C)NC1CC[NH+](CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F |
| Number of orbitals | 547 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H26F3N4O2/c1-16-4-2-3-5-18(16)14-21(32)28-20-10-12-31(13-11-20)15-22-29-23(30-33-22)17-6-8-19(9-7-17)24(25,26)27/h2-9,20,31H,10-15H2,1H3,(H,28,32) |
| Total Energy | -1589.083436 |
| Entropy | 3.231360D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1589.082492 |
| Standard InChI Key | InChIKey=PHNKVACZHFSIDF-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CC(=O)NC2CC[NH](CC2)CC3=N[C]([N]O3)[C]4[CH][CH][C]([CH][CH]4)C(F)(F)F |
| SMILES | O=C(C[C]1[CH][CH][CH][CH][C]1C)N[C@@H]1CC[NH](CC1)CC1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1589.178835 |
| Thermal correction to Energy | 0.544355 |
| Thermal correction to Enthalpy | 0.5453 |
| Thermal correction to Gibbs energy | 0.448957 |
