| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@@H](c1ccccc1)N(c2cccc(c2)Cl)C(=O)CCC3CCCCC3 |
| Molar mass | 454.23871 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.29645 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.618084 |
| InChI | InChI=1/C27H35ClN2O2/c1-2-3-19-29-27(32)26(22-13-8-5-9-14-22)30(24-16-10-15-23(28)20-24)25(31)18-17-21-11-6-4-7-12-21/h5,8-10,13-16,20-21,26H,2-4,6-7,11-12,17-19H2,1H3,(H,29,32)/t26-/m1/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1760.371274 |
| Input SMILES | CCCCNC(=O)[C@H](N(c1cccc(c1)Cl)C(=O)CCC1CCCCC1)c1ccccc1 |
| Number of orbitals | 554 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C27H35ClN2O2/c1-2-3-19-29-27(32)26(22-13-8-5-9-14-22)30(24-16-10-15-23(28)20-24)25(31)18-17-21-11-6-4-7-12-21/h5,8-10,13-16,20-21,26H,2-4,6-7,11-12,17-19H2,1H3,(H,29,32)/t26-/m1/s1 |
| Total Energy | -1760.340969 |
| Entropy | 3.330807D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1760.340025 |
| Standard InChI Key | InChIKey=MNWNMSXDYUTCGN-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCCNC(=O)[C@@H]([C]1[CH][CH][CH][CH][CH]1)N([C]2[CH][CH][CH][C](Cl)[CH]2)C(=O)CCC3CCCCC3 |
| SMILES | CCCCNC(=O)[C@H](N([C]1[CH][CH][CH][C]([CH]1)Cl)C(=O)CCC1CCCCC1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1760.439333 |
| Thermal correction to Energy | 0.648389 |
| Thermal correction to Enthalpy | 0.649333 |
| Thermal correction to Gibbs energy | 0.550025 |
