| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC3CCC(CC3)C(=O)NC4CCCCC4 |
| Molar mass | 497.32536 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.53972 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.746667 |
| InChI | InChI=1/C29H43N3O4/c1-29(2,3)36-28(35)32-19-23-10-8-7-9-22(23)17-25(32)27(34)30-18-20-13-15-21(16-14-20)26(33)31-24-11-5-4-6-12-24/h7-10,20-21,24-25H,4-6,11-19H2,1-3H3,(H,30,34)(H,31,33)/t20-,21-,25-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1585.386508 |
| Input SMILES | O=C(C1CCC(CC1)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)NC1CCCCC1 |
| Number of orbitals | 626 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C29H43N3O4/c1-29(2,3)36-28(35)32-19-23-10-8-7-9-22(23)17-25(32)27(34)30-18-20-13-15-21(16-14-20)26(33)31-24-11-5-4-6-12-24/h7-10,20-21,24-25H,4-6,11-19H2,1-3H3,(H,30,34)(H,31,33)/t20-,21-,25-/m0/s1 |
| Total Energy | -1585.353187 |
| Entropy | 3.534094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1585.352243 |
| Standard InChI Key | InChIKey=OMXHPWPKAQWWJZ-WATLYSKOSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC[C@@H]3CC[C@H](CC3)C(=O)NC4CCCCC4 |
| SMILES | O=C([C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)NC1CCCCC1 |
| Gibbs energy | -1585.457612 |
| Thermal correction to Energy | 0.779988 |
| Thermal correction to Enthalpy | 0.780932 |
| Thermal correction to Gibbs energy | 0.675563 |
