| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n3cccc3[C@H]1c4ccc(cc4)Cl)C(=O)C5CCCCC5 |
| Molar mass | 503.23396 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44991 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.634187 |
| InChI | InChI=1/C30H34ClN3O2/c1-2-3-19-32(30(36)23-10-5-4-6-11-23)21-28(35)34-26-13-8-7-12-25(26)33-20-9-14-27(33)29(34)22-15-17-24(31)18-16-22/h7-9,12-18,20,23,29H,2-6,10-11,19,21H2,1H3/t29-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1927.80576 |
| Input SMILES | CCCCN(C(=O)C1CCCCC1)CC(=O)N1c2ccccc2-n2c([C@H]1c1ccc(cc1)Cl)ccc2 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H34ClN3O2/c1-2-3-19-32(30(36)23-10-5-4-6-11-23)21-28(35)34-26-13-8-7-12-25(26)33-20-9-14-27(33)29(34)22-15-17-24(31)18-16-22/h7-9,12-18,20,23,29H,2-6,10-11,19,21H2,1H3/t29-/m1/s1 |
| Total Energy | -1927.77513 |
| Entropy | 3.291732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1927.774186 |
| Standard InChI Key | InChIKey=WKERTYOCHOEJBL-GDLZYMKVSA-N |
| Final Isomeric SMILES | CCCCN(CC(=O)N1[C]2[CH][CH][CH][CH][C]2n3cccc3[C@H]1[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)C5CCCCC5 |
| SMILES | CCCCN(C(=O)C1CCCCC1)CC(=O)N1[C@H]([C]2[CH][CH][C]([CH][CH]2)Cl)C2=[CH][CH]=CN2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1927.872329 |
| Thermal correction to Energy | 0.664818 |
| Thermal correction to Enthalpy | 0.665762 |
| Thermal correction to Gibbs energy | 0.567619 |
