| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@@]2(CC(=O)N(C2=O)CCCOC)CC(=O)N(C)CC[C@H]3[NH+]=c4ccc(cc4=[NH+]3)F |
| Molar mass | 496.24858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.90807 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.621834 |
| InChI | InChI=1/C27H37FN4O4/c1-18-7-4-5-8-20(18)27(17-25(34)32(26(27)35)12-6-14-36-3)16-24(33)31(2)13-11-23-29-21-10-9-19(28)15-22(21)30-23/h4-5,7-10,15,21-24,29-30,33H,6,11-14,16-17H2,1-3H3/t21-,22+,23+,24+,27+/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1657.190272 |
| Input SMILES | COCCCN1C(=O)C[C@@](C1=O)(CC(=O)N(CC[C@@H]1[NH+]=c2c(=[NH+]1)ccc(c2)F)C)c1ccccc1C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H37FN4O4/c1-18-7-4-5-8-20(18)27(17-25(34)32(26(27)35)12-6-14-36-3)16-24(33)31(2)13-11-23-29-21-10-9-19(28)15-22(21)30-23/h4-5,7-10,15,21-24,29-30,33H,6,11-14,16-17H2,1-3H3/t21-,22+,23+,24+,27+/m1/s1 |
| Total Energy | -1657.158232 |
| Entropy | 3.297132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1657.157288 |
| Standard InChI Key | InChIKey=ZJOQYDJWNYDJJG-GKPVTSGTSA-N |
| Final Isomeric SMILES | COCCCN1C(=O)C[C@](C[C@H](O)N(C)CC[C@H]2N[C@@H]3C=CC(=C[C@@H]3N2)F)(C1=O)c4ccccc4C |
| SMILES | COCCCN1C(=O)C[C@@](C1=O)(C[C@@H](N(CC[C@@H]1N[C@@H]2[C@H](N1)C=CC(=C2)F)C)O)c1ccccc1C |
| Gibbs energy | -1657.255592 |
| Thermal correction to Energy | 0.653873 |
| Thermal correction to Enthalpy | 0.654818 |
| Thermal correction to Gibbs energy | 0.556514 |
