| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCN1[C@H](c2c([nH]nc2C1=O)c3cc(ccc3[O-])Cl)c4ccc(c(c4)OC)OCCCCC |
| Molar mass | 510.21596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66731 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.612869 |
| InChI | InChI=1/C28H33ClN3O4/c1-4-6-8-14-32-27(18-10-13-22(23(16-18)35-3)36-15-9-7-5-2)24-25(30-31-26(24)28(32)34)20-17-19(29)11-12-21(20)33/h10-13,16-17,27H,4-9,14-15H2,1-3H3,(H,30,31)/t27-/m0/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2001.204775 |
| Input SMILES | CCCCCOc1ccc(cc1OC)[C@@H]1N(CCCCC)C(=O)c2c1c([nH]n2)c1cc(Cl)ccc1[O-] |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H33ClN3O4/c1-4-6-8-14-32-27(18-10-13-22(23(16-18)35-3)36-15-9-7-5-2)24-25(30-31-26(24)28(32)34)20-17-19(29)11-12-21(20)33/h10-13,16-17,27H,4-9,14-15H2,1-3H3,(H,30,31)/t27-/m0/s1 |
| Total Energy | -2001.170865 |
| Entropy | 3.561865D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2001.16992 |
| Standard InChI Key | InChIKey=LNSYSTXDJXEHNF-MHZLTWQESA-N |
| Final Isomeric SMILES | CCCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2[C]3[C](N[N][C]3C(=O)N2CCCCC)[C]4[CH][C](Cl)[CH][CH][C]4[O] |
| SMILES | CCCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]1[C]2[C]([N][NH][C]2[C]2[CH][C]([CH][CH][C]2[O])Cl)C(=O)N1CCCCC |
| Gibbs energy | -2001.276117 |
| Thermal correction to Energy | 0.646779 |
| Thermal correction to Enthalpy | 0.647723 |
| Thermal correction to Gibbs energy | 0.541527 |
