| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](Cc1cccc(c1)OC2CCN(CC2)C(=O)c3cccc(c3)Cl)Cc4cccc5c4cccc5 |
| Molar mass | 499.21523 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98024 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.614428 |
| InChI | InChI=1/C31H36ClN2O2/c1-33(22-26-11-5-9-24-8-2-3-14-30(24)26)21-23-7-4-13-29(19-23)36-28-15-17-34(18-16-28)31(35)25-10-6-12-27(32)20-25/h2-10,12-14,19-20,24,26,28,30,33H,11,15-18,21-22H2,1H3/t24-,26-,30-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1909.876492 |
| Input SMILES | Clc1cccc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C[NH+](Cc1cccc2c1cccc2)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C31H36ClN2O2/c1-33(22-26-11-5-9-24-8-2-3-14-30(24)26)21-23-7-4-13-29(19-23)36-28-15-17-34(18-16-28)31(35)25-10-6-12-27(32)20-25/h2-10,12-14,19-20,24,26,28,30,33H,11,15-18,21-22H2,1H3/t24-,26-,30-/m0/s1 |
| Total Energy | -1909.847371 |
| Entropy | 3.237733D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1909.846427 |
| Standard InChI Key | InChIKey=XBFSZKZMTAARMK-QECWJDIYSA-N |
| Final Isomeric SMILES | C[NH](C[C@@H]1CC=C[C@@H]2C=CC=C[C@H]12)Cc3cccc(OC4CCN(CC4)C(=O)c5cccc(Cl)c5)c3 |
| SMILES | C[NH](Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)Cl)C[C@@H]1CC=C[C@H]2[C@@H]1C=CC=C2 |
| Gibbs energy | -1909.94296 |
| Thermal correction to Energy | 0.643549 |
| Thermal correction to Enthalpy | 0.644493 |
| Thermal correction to Gibbs energy | 0.54796 |
