| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)N2CCC3(CC2)N([C@@H](CO3)C(=O)NCC[NH+](C)C)C(=O)c4ccccc4C |
| Molar mass | 493.28148 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54759 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.675222 |
| InChI | InChI=1/C28H37N4O4/c1-20-9-11-22(12-10-20)26(34)31-16-13-28(14-17-31)32(27(35)23-8-6-5-7-21(23)2)24(19-36-28)25(33)29-15-18-30(3)4/h5-12,24,30H,13-19H2,1-4H3,(H,29,33)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1598.275694 |
| Input SMILES | Cc1ccc(cc1)C(=O)N1CCC2(CC1)OC[C@H](N2C(=O)c1ccccc1C)C(=O)NCC[NH+](C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H37N4O4/c1-20-9-11-22(12-10-20)26(34)31-16-13-28(14-17-31)32(27(35)23-8-6-5-7-21(23)2)24(19-36-28)25(33)29-15-18-30(3)4/h5-12,24,30H,13-19H2,1-4H3,(H,29,33)/t24-/m0/s1 |
| Total Energy | -1598.243041 |
| Entropy | 3.420057D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.242097 |
| Standard InChI Key | InChIKey=RKWFAOFDRBJYNE-DEOSSOPVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)N2CCC3(CC2)OC[C@@H]([C]([O])NCC[NH](C)C)N3C(=O)[C]4[CH][CH][CH][CH][C]4C |
| SMILES | C[NH](CCN[C]([O])[C@@H]1CO[C@@]2(N1C(=O)[C]1[CH][CH][CH][CH][C]1C)CCN(CC2)C(=O)[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1598.344066 |
| Thermal correction to Energy | 0.707875 |
| Thermal correction to Enthalpy | 0.708819 |
| Thermal correction to Gibbs energy | 0.60685 |
