| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1([C@H]2CC[C@@]1([C@@H](C2)NC(=O)C[C@H]3C[C@@H](C3(C)C)C(=O)N[C@@H]4C[C@@H]5CC[C@]4(C5(C)C)C)C)C |
| Molar mass | 456.37158 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.0592 |
| Number of basis functions | 591 |
| Zero Point Vibrational Energy | 0.788148 |
| InChI | InChI=1/C29H48N2O2/c1-25(2)19(16-23(32)30-21-14-17-9-11-28(21,7)26(17,3)4)13-20(25)24(33)31-22-15-18-10-12-29(22,8)27(18,5)6/h17-22H,9-16H2,1-8H3,(H,30,32)(H,31,33)/t17-,18-,19+,20+,21+,22+,28+,29+/m0/s1/f/h30-31H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1383.978267 |
| Input SMILES | O=C(N[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H]1C[C@@H](C1(C)C)C(=O)N[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C |
| Number of orbitals | 591 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H48N2O2/c1-25(2)19(16-23(32)30-21-14-17-9-11-28(21,7)26(17,3)4)13-20(25)24(33)31-22-15-18-10-12-29(22,8)27(18,5)6/h17-22H,9-16H2,1-8H3,(H,30,32)(H,31,33)/t17-,18-,19+,20+,21+,22+,28+,29+/m0/s1 |
| Total Energy | -1383.946106 |
| Entropy | 3.325205D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1383.945162 |
| Standard InChI Key | InChIKey=JXULHEGZLRKCOQ-UTHVVHAMSA-N |
| Final Isomeric SMILES | CC1(C)[C@H](C[C@@H]1C(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC(=O)N[C@@H]4C[C@@H]5CC[C@@]4(C)C5(C)C |
| SMILES | O=C(N[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C[C@H]1C[C@@H](C1(C)C)C(=O)N[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C |
| Gibbs energy | -1384.044303 |
| Thermal correction to Energy | 0.820308 |
| Thermal correction to Enthalpy | 0.821253 |
| Thermal correction to Gibbs energy | 0.722111 |
