| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1([C@@H]2CC=C([C@H]1C2)CN(CC[NH+]3CCN(CC3)C(=O)NC(C)(C)C)C(=O)Nc4ccc(cc4)Cl)C |
| Molar mass | 516.31053 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.63794 |
| Number of basis functions | 630 |
| Zero Point Vibrational Energy | 0.745897 |
| InChI | InChI=1/C28H43ClN5O2/c1-27(2,3)31-26(36)33-15-12-32(13-16-33)14-17-34(25(35)30-23-10-8-22(29)9-11-23)19-20-6-7-21-18-24(20)28(21,4)5/h6,8-11,21,24,32H,7,12-19H2,1-5H3,(H,30,35)(H,31,36)/t21-,24-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1965.862844 |
| Input SMILES | Clc1ccc(cc1)NC(=O)N(CC1=CC[C@@H]2C[C@H]1C2(C)C)CC[NH+]1CCN(CC1)C(=O)NC(C)(C)C |
| Number of orbitals | 630 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C28H43ClN5O2/c1-27(2,3)31-26(36)33-15-12-32(13-16-33)14-17-34(25(35)30-23-10-8-22(29)9-11-23)19-20-6-7-21-18-24(20)28(21,4)5/h6,8-11,21,24,32H,7,12-19H2,1-5H3,(H,30,35)(H,31,36)/t21-,24-/m1/s1 |
| Total Energy | -1965.828848 |
| Entropy | 3.571290D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1965.827904 |
| Standard InChI Key | InChIKey=XKFMFCPOVCFSHL-ZJSXRUAMSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)N1CC[NH](CC1)CCN(CC2=CC[C@@H]3C[C@H]2C3(C)C)C(=O)Nc4ccc(Cl)cc4 |
| SMILES | Clc1ccc(cc1)NC(=O)N(CC1=CC[C@@H]2C[C@H]1C2(C)C)CC[NH]1CCN(CC1)C(=O)NC(C)(C)C |
| Gibbs energy | -1965.934382 |
| Thermal correction to Energy | 0.779893 |
| Thermal correction to Enthalpy | 0.780838 |
| Thermal correction to Gibbs energy | 0.674359 |
