| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H]2CN3C(=O)CN(C(=O)[C@@]3([C@@H]4C2=c5ccccc5=[NH+]4)C)CCc6ccccc6 |
| Molar mass | 478.24945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.596 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.615243 |
| InChI | InChI=1/C31H33N3O2/c1-3-21-13-15-23(16-14-21)25-19-34-27(35)20-33(18-17-22-9-5-4-6-10-22)30(36)31(34,2)29-28(25)24-11-7-8-12-26(24)32-29/h4-16,25-26,29,32H,3,17-20H2,1-2H3/t25-,26-,29-,31-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1504.863074 |
| Input SMILES | CCc1ccc(cc1)[C@@H]1CN2C(=O)CN(C(=O)[C@@]2([C@@H]2C1=c1ccccc1=[NH+]2)C)CCc1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C31H33N3O2/c1-3-21-13-15-23(16-14-21)25-19-34-27(35)20-33(18-17-22-9-5-4-6-10-22)30(36)31(34,2)29-28(25)24-11-7-8-12-26(24)32-29/h4-16,25-26,29,32H,3,17-20H2,1-2H3/t25-,26-,29-,31-/m0/s1 |
| Total Energy | -1504.833989 |
| Entropy | 3.159852D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1504.833045 |
| Standard InChI Key | InChIKey=UQJXUEJCXIKNQF-KNQVBONESA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)[C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)[C@H]5N[C@H]6C=CC=CC6=C25 |
| SMILES | CCc1ccc(cc1)[C@@H]1CN2C(=O)CN(C(=O)[C@@]2([C@@H]2C1=C1C=CC=C[C@@H]1N2)C)CCc1ccccc1 |
| Gibbs energy | -1504.927256 |
| Thermal correction to Energy | 0.644328 |
| Thermal correction to Enthalpy | 0.645272 |
| Thermal correction to Gibbs energy | 0.551061 |
