| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)Oc3ccccc3Cl)C[NH+](C[C@@H]4CCCO4)C[C@@H](COC(C)C)O |
| Molar mass | 514.24726 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.88638 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.669243 |
| InChI | InChI=1/C28H37ClN3O4/c1-20(2)35-19-23(33)16-31(17-24-12-9-15-34-24)18-25-21(3)30-32(22-10-5-4-6-11-22)28(25)36-27-14-8-7-13-26(27)29/h4-8,10-11,13-14,20,23-24,31,33H,9,12,15-19H2,1-3H3/t23-,24-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2003.228082 |
| Input SMILES | O[C@@H](C[NH+](Cc1c(C)nn(c1Oc1ccccc1Cl)c1ccccc1)C[C@@H]1CCCO1)COC(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C28H37ClN3O4/c1-20(2)35-19-23(33)16-31(17-24-12-9-15-34-24)18-25-21(3)30-32(22-10-5-4-6-11-22)28(25)36-27-14-8-7-13-26(27)29/h4-8,10-11,13-14,20,23-24,31,33H,9,12,15-19H2,1-3H3/t23-,24-/m0/s1 |
| Total Energy | -2003.194331 |
| Entropy | 3.601308D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2003.193387 |
| Standard InChI Key | InChIKey=UMKDYEYIYQTXGH-ZEQRLZLVSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](O[C]3[CH][CH][CH][CH][C]3Cl)[C]1C[NH](C[C@H](O)COC(C)C)C[C@@H]4CCCO4 |
| SMILES | O[C@@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][CH]1)C)C[C@@H]1CCCO1)COC(C)C |
| Gibbs energy | -2003.30076 |
| Thermal correction to Energy | 0.702994 |
| Thermal correction to Enthalpy | 0.703938 |
| Thermal correction to Gibbs energy | 0.596565 |
