| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)Cc2cc(ccc2OCC(=O)NC[C@H]3C[C@H]4C=C[C@@H]3C45CC5)c6ccc(cc6)F |
| Molar mass | 490.28698 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08093 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.676434 |
| InChI | InChI=1/C30H37FN3O2/c1-33-12-14-34(15-13-33)19-24-16-22(21-2-6-26(31)7-3-21)4-9-28(24)36-20-29(35)32-18-23-17-25-5-8-27(23)30(25)10-11-30/h2-9,16,23,25,27,33H,10-15,17-20H2,1H3,(H,32,35)/t23-,25-,27+/m1/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1569.16706 |
| Input SMILES | C[NH+]1CCN(CC1)Cc1cc(ccc1OCC(=O)NC[C@H]1C[C@@H]2C3([C@H]1C=C2)CC3)c1ccc(cc1)F |
| Number of orbitals | 614 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C30H37FN3O2/c1-33-12-14-34(15-13-33)19-24-16-22(21-2-6-26(31)7-3-21)4-9-28(24)36-20-29(35)32-18-23-17-25-5-8-27(23)30(25)10-11-30/h2-9,16,23,25,27,33H,10-15,17-20H2,1H3,(H,32,35)/t23-,25-,27+/m1/s1 |
| Total Energy | -1569.136536 |
| Entropy | 3.311152D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1569.135592 |
| Standard InChI Key | InChIKey=VHTVPRGYRHSPQB-HYZYYIOASA-N |
| Final Isomeric SMILES | C[NH]1CCN(CC1)Cc2cc(ccc2OCC(=O)NC[C@H]3C[C@H]4C=C[C@@H]3C45CC5)c6ccc(F)cc6 |
| SMILES | C[NH]1CCN(CC1)Cc1cc(ccc1OCC(=O)NC[C@H]1C[C@@H]2C3([C@H]1C=C2)CC3)c1ccc(cc1)F |
| Gibbs energy | -1569.234314 |
| Thermal correction to Energy | 0.706959 |
| Thermal correction to Enthalpy | 0.707903 |
| Thermal correction to Gibbs energy | 0.60918 |
