| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H](C)NC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccccc4Cl |
| Molar mass | 454.22613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84093 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.600714 |
| InChI | InChI=1/C26H33ClN3O2/c1-3-19-8-10-20(11-9-19)18(2)29-24(31)22-16-30(17-26(22)12-14-28-15-13-26)25(32)21-6-4-5-7-23(21)27/h4-11,18,22H,3,12-17,28H2,1-2H3,(H,29,31)/t18-,22-/m1/s1/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1775.589271 |
| Input SMILES | CCc1ccc(cc1)[C@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1Cl)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H33ClN3O2/c1-3-19-8-10-20(11-9-19)18(2)29-24(31)22-16-30(17-26(22)12-14-28-15-13-26)25(32)21-6-4-5-7-23(21)27/h4-11,18,22H,3,12-17,28H2,1-2H3,(H,29,31)/t18-,22-/m1/s1 |
| Total Energy | -1775.560656 |
| Entropy | 3.140533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1775.559712 |
| Standard InChI Key | InChIKey=IZZSBYSLSJUXRG-XMSQKQJNSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H](C)NC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H]([NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][CH][C]1Cl)C |
| Gibbs energy | -1775.653347 |
| Thermal correction to Energy | 0.629329 |
| Thermal correction to Enthalpy | 0.630273 |
| Thermal correction to Gibbs energy | 0.536638 |
