| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c3ccc(cc3)C(C)C)[NH+]4CCCCC4 |
| Molar mass | 447.26477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41888 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.632146 |
| InChI | InChI=1/C28H35N2O3/c1-4-20-8-13-26-23(16-20)25(31)17-27(33-26)28(32)29-18-24(30-14-6-5-7-15-30)22-11-9-21(10-12-22)19(2)3/h8-13,16-17,19,24,30H,4-7,14-15,18H2,1-3H3,(H,29,32)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1413.395163 |
| Input SMILES | CCc1ccc2c(c1)c(=O)cc(o2)C(=O)NC[C@@H](c1ccc(cc1)C(C)C)[NH+]1CCCCC1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C28H35N2O3/c1-4-20-8-13-26-23(16-20)25(31)17-27(33-26)28(32)29-18-24(30-14-6-5-7-15-30)22-11-9-21(10-12-22)19(2)3/h8-13,16-17,19,24,30H,4-7,14-15,18H2,1-3H3,(H,29,32)/t24-/m0/s1 |
| Total Energy | -1413.36563 |
| Entropy | 3.216971D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1413.364685 |
| Standard InChI Key | InChIKey=ZFKGPVKDVQSGSK-DEOSSOPVSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2OC(=CC(=O)[C]2[CH]1)C(=O)NC[C@@H]([C]3[CH][CH][C]([CH][CH]3)C(C)C)[NH]4CCCCC4 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)C(=O)C=C(O2)C(=O)NC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)[NH]1CCCCC1 |
| Gibbs energy | -1413.460599 |
| Thermal correction to Energy | 0.66168 |
| Thermal correction to Enthalpy | 0.662624 |
| Thermal correction to Gibbs energy | 0.566711 |
