| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2nc(c(c(=O)n2Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O |
| Molar mass | 468.18378 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.81969 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.516478 |
| InChI | InChI=1/C32H34N2O2/c35-31-29(20-25-16-8-14-22-10-4-6-18-27(22)25)32(36)34(30(33-31)24-12-2-1-3-13-24)21-26-17-9-15-23-11-5-7-19-28(23)26/h1-16,18-19,22-23,26-31,33,35H,17,20-21H2/t22-,23+,26-,27-,28-,29-,30-,31-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1483.922703 |
| Input SMILES | Oc1nc(c2ccccc2)n(c(=O)c1Cc1cccc2c1cccc2)Cc1cccc2c1cccc2 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C32H34N2O2/c35-31-29(20-25-16-8-14-22-10-4-6-18-27(22)25)32(36)34(30(33-31)24-12-2-1-3-13-24)21-26-17-9-15-23-11-5-7-19-28(23)26/h1-16,18-19,22-23,26-31,33,35H,17,20-21H2/t22-,23+,26-,27-,28-,29-,30-,31-/m0/s1 |
| Total Energy | -1483.896656 |
| Entropy | 2.931410D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1483.895712 |
| Standard InChI Key | InChIKey=KWJQSQOOGDTXCL-ZKHCJCQSSA-N |
| Final Isomeric SMILES | O[C@@H]1N[C@@H](N(C[C@@H]2CC=C[C@H]3C=CC=C[C@H]23)C(=O)[C@H]1CC4=CC=C[C@@H]5C=CC=C[C@H]45)c6ccccc6 |
| SMILES | O[C@@H]1N[C@H](c2ccccc2)N(C(=O)[C@H]1CC1=CC=C[C@H]2[C@@H]1C=CC=C2)C[C@@H]1CC=C[C@@H]2[C@@H]1C=CC=C2 |
| Gibbs energy | -1483.983112 |
| Thermal correction to Energy | 0.542525 |
| Thermal correction to Enthalpy | 0.543469 |
| Thermal correction to Gibbs energy | 0.456068 |
