| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1C[C@@H](C[C@H]1CN2CCC(CC2)C3=NC(=C(C3)c4ccncc4)c5ccc(cc5)F)O |
| Molar mass | 449.27167 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26677 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.621498 |
| InChI | InChI=1/C27H34FN4O/c1-2-32-18-24(33)15-23(32)17-31-13-9-20(10-14-31)26-16-25(19-7-11-29-12-8-19)27(30-26)21-3-5-22(28)6-4-21/h3-8,11-12,20,23-24,32-33H,2,9-10,13-18H2,1H3/t23-,24+/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1433.490335 |
| Input SMILES | CC[NH+]1C[C@@H](C[C@H]1CN1CCC(CC1)C1=NC(=C(C1)c1ccncc1)c1ccc(cc1)F)O |
| Number of orbitals | 563 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C27H34FN4O/c1-2-32-18-24(33)15-23(32)17-31-13-9-20(10-14-31)26-16-25(19-7-11-29-12-8-19)27(30-26)21-3-5-22(28)6-4-21/h3-8,11-12,20,23-24,32-33H,2,9-10,13-18H2,1H3/t23-,24+/m0/s1 |
| Total Energy | -1433.462198 |
| Entropy | 3.122925D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1433.461254 |
| Standard InChI Key | InChIKey=YRNVIGDWCUIXSS-BJKOFHAPSA-N |
| Final Isomeric SMILES | CC[NH]1C[C@H](O)C[C@H]1CN2CC[C@H](CC2)C3=NC(=C(C3)[C]4[CH][CH][N][CH][CH]4)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | CC[NH]1C[C@@H](C[C@H]1CN1CC[C@H](CC1)C1=NC(=C(C1)[C]1[CH][CH][N][CH][CH]1)[C]1[CH][CH][C]([CH][CH]1)F)O |
| Gibbs energy | -1433.554364 |
| Thermal correction to Energy | 0.649635 |
| Thermal correction to Enthalpy | 0.650579 |
| Thermal correction to Gibbs energy | 0.557469 |
