| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H]1C(=O)N(C(=O)N1Cc2cccc3c2cccc3)[C@H](CC4CCCCC4)C(=O)[O-] |
| Molar mass | 435.22838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96827 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.57229 |
| InChI | InChI=1/C26H31N2O4/c1-17(2)23-24(29)28(22(25(30)31)15-18-9-4-3-5-10-18)26(32)27(23)16-20-13-8-12-19-11-6-7-14-21(19)20/h6-8,11-14,17-18,22-23H,3-5,9-10,15-16H2,1-2H3/t22-,23-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1410.536097 |
| Input SMILES | [O-]C(=O)[C@H](N1C(=O)N([C@@H](C1=O)C(C)C)Cc1cccc2c1cccc2)CC1CCCCC1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H31N2O4/c1-17(2)23-24(29)28(22(25(30)31)15-18-9-4-3-5-10-18)26(32)27(23)16-20-13-8-12-19-11-6-7-14-21(19)20/h6-8,11-14,17-18,22-23H,3-5,9-10,15-16H2,1-2H3/t22-,23-/m1/s1 |
| Total Energy | -1410.508534 |
| Entropy | 3.047996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1410.50759 |
| Standard InChI Key | InChIKey=XBKHQKDUGMGUHI-DHIUTWEWSA-N |
| Final Isomeric SMILES | CC(C)[C@H]1N(CC2=CC=C[C]3C=CC=C[C]23)C(=O)N([C@H](CC4CCCCC4)[C]([O])[O])C1=O |
| SMILES | CC([C@H]1N(C[C]2=[CH][CH]=[CH][C]3[C]2[CH]=[CH][CH]=[CH]3)C(=O)N(C1=O)[C@@H]([C]([O])[O])CC1CCCCC1)C |
| Gibbs energy | -1410.598466 |
| Thermal correction to Energy | 0.599853 |
| Thermal correction to Enthalpy | 0.600797 |
| Thermal correction to Gibbs energy | 0.509921 |
