| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC23CC4CC(C2)CC(C4)C3 |
| Molar mass | 447.32094 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.85811 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.700983 |
| InChI | InChI=1/C24H41N5O3/c1-5-25-23(32)29-7-6-28(14-16(29)4)21(30)20(15(2)3)26-22(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h15-20H,5-14H2,1-4H3,(H,25,32)(H2,26,27,31)/t16-,17-,18+,19-,20-,24-/m1/s1/f/h25-27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1428.946192 |
| Input SMILES | CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)NC12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 562 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C24H41N5O3/c1-5-25-23(32)29-7-6-28(14-16(29)4)21(30)20(15(2)3)26-22(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h15-20H,5-14H2,1-4H3,(H,25,32)(H2,26,27,31)/t16-,17-,18+,19-,20-,24-/m1/s1 |
| Total Energy | -1428.916323 |
| Entropy | 3.188630D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1428.915379 |
| Standard InChI Key | InChIKey=JAQFRNZOMROJQV-ZDTLEVCVSA-N |
| Final Isomeric SMILES | CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(C)C |
| SMILES | CCNC(=O)N1CCN(C[C@H]1C)C(=O)[C@@H](C(C)C)NC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1429.010448 |
| Thermal correction to Energy | 0.730852 |
| Thermal correction to Enthalpy | 0.731796 |
| Thermal correction to Gibbs energy | 0.636727 |
