| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1cccc(c1)[C@H]2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)C)c5cc(cc(c5O)C)C |
| Molar mass | 481.23654 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67331 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.594884 |
| InChI | InChI=1/C30H35N3O3/c1-5-13-36-23-8-6-7-22(16-23)28-25-26(24-15-19(3)14-20(4)29(24)34)31-32-27(25)30(35)33(28)17-21-11-9-18(2)10-12-21/h6-12,14-16,25-28,31-32,34H,5,13,17H2,1-4H3/t25-,26+,27+,28+/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1541.443406 |
| Input SMILES | CCCOc1cccc(c1)[C@H]1c2c(n[nH]c2C(=O)N1Cc1ccc(cc1)C)c1cc(C)cc(c1O)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C30H35N3O3/c1-5-13-36-23-8-6-7-22(16-23)28-25-26(24-15-19(3)14-20(4)29(24)34)31-32-27(25)30(35)33(28)17-21-11-9-18(2)10-12-21/h6-12,14-16,25-28,31-32,34H,5,13,17H2,1-4H3/t25-,26+,27+,28+/m1/s1 |
| Total Energy | -1541.411575 |
| Entropy | 3.409894D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1541.410631 |
| Standard InChI Key | InChIKey=ODPKMQOMVAMCEC-UNFRKHOWSA-N |
| Final Isomeric SMILES | CCCOc1cccc(c1)[C@H]2[C@H]3[C@H](NN[C@H]3c4cc(C)cc(C)c4O)C(=O)N2Cc5ccc(C)cc5 |
| SMILES | CCCOc1cccc(c1)[C@@H]1N(Cc2ccc(cc2)C)C(=O)[C@@H]2[C@H]1[C@@H](NN2)c1cc(C)cc(c1O)C |
| Gibbs energy | -1541.512297 |
| Thermal correction to Energy | 0.626714 |
| Thermal correction to Enthalpy | 0.627658 |
| Thermal correction to Gibbs energy | 0.525992 |
