| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C(=O)C2=C(C(=O)N([C@@H]2c3cccc(c3)Cl)CCCn4ccnc4)[O-])C |
| Molar mass | 448.14279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00282 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.465773 |
| InChI | InChI=1/C25H23ClN3O3/c1-16-7-8-17(2)20(13-16)23(30)21-22(18-5-3-6-19(26)14-18)29(25(32)24(21)31)11-4-10-28-12-9-27-15-28/h3,5-9,12-15,22H,4,10-11H2,1-2H3/t22-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1807.096334 |
| Input SMILES | Clc1cccc(c1)[C@H]1N(CCCn2cncc2)C(=O)C(=C1C(=O)c1cc(C)ccc1C)[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H23ClN3O3/c1-16-7-8-17(2)20(13-16)23(30)21-22(18-5-3-6-19(26)14-18)29(25(32)24(21)31)11-4-10-28-12-9-27-15-28/h3,5-9,12-15,22H,4,10-11H2,1-2H3/t22-/m1/s1 |
| Total Energy | -1807.06822 |
| Entropy | 3.174409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1807.067276 |
| Standard InChI Key | InChIKey=BGYWGMZSAJKEKX-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][CH][C](Cl)[CH]3)N(CCCN4[CH][N]C=C4)C(=O)C2=O |
| SMILES | O=C1[C](=O)[C]([C](=O)[C]2[CH][C]([CH][CH][C]2C)C)[C@H](N1CCC[N]1[CH][N][CH]=C1)[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -1807.161921 |
| Thermal correction to Energy | 0.493887 |
| Thermal correction to Enthalpy | 0.494832 |
| Thermal correction to Gibbs energy | 0.400187 |
