| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc3ccc(C(=O)Nc2cccc(N1CCOCC1)c2)cc3c5ccc4ccncc4c5 |
| Molar mass | 423.19468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35358 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.503082 |
| InChI | InChI=1/C27H25N3O2/c1-19-5-6-22(16-26(19)21-8-7-20-9-10-28-18-23(20)15-21)27(31)29-24-3-2-4-25(17-24)30-11-13-32-14-12-30/h2-10,15-18H,11-14H2,1H3,(H,29,31)/f/h29H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1349.595613 |
| Input SMILES | O=C(c1ccc(c(c1)c1ccc2c(c1)cncc2)C)Nc1cccc(c1)N1CCOCC1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C27H25N3O2/c1-19-5-6-22(16-26(19)21-8-7-20-9-10-28-18-23(20)15-21)27(31)29-24-3-2-4-25(17-24)30-11-13-32-14-12-30/h2-10,15-18H,11-14H2,1H3,(H,29,31) |
| Total Energy | -1349.570772 |
| Entropy | 2.859433D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1349.569828 |
| Standard InChI Key | InChIKey=WIOACADMIOVUDW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C2=C[C]3[CH][N][CH][CH][C]3C=C2)C(=O)N[C]4[CH][CH][CH][C]([CH]4)N5CCOCC5 |
| SMILES | O=C([C]1[CH][CH][C]([C]([CH]1)[C]1[CH]=[CH][C]2[C]([CH]=1)[CH][N][CH][CH]2)C)N[C]1[CH][CH][CH][C]([CH]1)N1CCOCC1 |
| Gibbs energy | -1349.655082 |
| Thermal correction to Energy | 0.527923 |
| Thermal correction to Enthalpy | 0.528868 |
| Thermal correction to Gibbs energy | 0.443614 |
