| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2Nc3ccccc3C(=O)N2NC(=O)CCCOc4ccc(cc4C)Cl |
| Molar mass | 463.16627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92936 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.512439 |
| InChI | InChI=1/C26H26ClN3O3/c1-17-9-11-19(12-10-17)25-28-22-7-4-3-6-21(22)26(32)30(25)29-24(31)8-5-15-33-23-14-13-20(27)16-18(23)2/h3-4,6-7,9-14,16,25,28H,5,8,15H2,1-2H3,(H,29,31)/t25-/m0/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1846.636474 |
| Input SMILES | O=C(NN1[C@H](Nc2c(C1=O)cccc2)c1ccc(cc1)C)CCCOc1ccc(cc1C)Cl |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26ClN3O3/c1-17-9-11-19(12-10-17)25-28-22-7-4-3-6-21(22)26(32)30(25)29-24(31)8-5-15-33-23-14-13-20(27)16-18(23)2/h3-4,6-7,9-14,16,25,28H,5,8,15H2,1-2H3,(H,29,31)/t25-/m0/s1 |
| Total Energy | -1846.60771 |
| Entropy | 3.224652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1846.606766 |
| Standard InChI Key | InChIKey=OHEIGCJFUKLXFK-VWLOTQADSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2N[C]3[CH][CH][CH][CH][C]3C(=O)N2NC(=O)CCCO[C]4[CH][CH][C](Cl)[CH][C]4C |
| SMILES | O=C(NN1[C@H](N[C]2[C]([CH][CH][CH][CH]2)C1=O)[C]1[CH][CH][C]([CH][CH]1)C)CCCO[C]1[CH][CH][C]([CH][C]1C)Cl |
| Gibbs energy | -1846.702909 |
| Thermal correction to Energy | 0.541203 |
| Thermal correction to Enthalpy | 0.542147 |
| Thermal correction to Gibbs energy | 0.446004 |
