| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCC[C@@H](C1)NC(=O)N(C)CCCc2cc(n[nH]2)c3ccc(cc3)F |
| Molar mass | 388.25126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46541 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.55255 |
| InChI | InChI=1/C21H31FN5O/c1-3-27-13-5-7-19(15-27)23-21(28)26(2)12-4-6-18-14-20(25-24-18)16-8-10-17(22)11-9-16/h8-11,14,19,27H,3-7,12-13,15H2,1-2H3,(H,23,28)(H,24,25)/t19-/m0/s1/f/h23-24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1259.095287 |
| Input SMILES | CC[NH+]1CCC[C@@H](C1)NC(=O)N(CCCc1[nH]nc(c1)c1ccc(cc1)F)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C21H31FN5O/c1-3-27-13-5-7-19(15-27)23-21(28)26(2)12-4-6-18-14-20(25-24-18)16-8-10-17(22)11-9-16/h8-11,14,19,27H,3-7,12-13,15H2,1-2H3,(H,23,28)(H,24,25)/t19-/m0/s1 |
| Total Energy | -1259.069124 |
| Entropy | 3.001308D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1259.06818 |
| Standard InChI Key | InChIKey=NXUPVMHTXPJIGM-IBGZPJMESA-N |
| Final Isomeric SMILES | CC[NH]1CCC[C@@H](C1)NC(=O)N(C)CCCC2=C[C]([N]N2)[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | CC[NH]1CCC[C@@H](C1)N[C]([N](CCCC1=[CH][C]([N][NH]1)[C]1[CH][CH][C]([CH][CH]1)F)C)=O |
| Gibbs energy | -1259.157664 |
| Thermal correction to Energy | 0.578713 |
| Thermal correction to Enthalpy | 0.579657 |
| Thermal correction to Gibbs energy | 0.490173 |
