| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1F)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)CCCC(C)(C)O)Cl |
| Molar mass | 482.25857 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.04529 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.662472 |
| InChI | InChI=1/C25H38ClFN3O3/c1-16-7-8-19(26)20(21(16)27)23(32)30-14-18(25(15-30)10-12-28-13-11-25)22(31)29-17(2)6-5-9-24(3,4)33/h7-8,17-18,33H,5-6,9-15,28H2,1-4H3,(H,29,31)/t17-,18+/m0/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1914.879206 |
| Input SMILES | C[C@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(Cl)ccc(c1F)C)CCCC(O)(C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C25H38ClFN3O3/c1-16-7-8-19(26)20(21(16)27)23(32)30-14-18(25(15-30)10-12-28-13-11-25)22(31)29-17(2)6-5-9-24(3,4)33/h7-8,17-18,33H,5-6,9-15,28H2,1-4H3,(H,29,31)/t17-,18+/m0/s1 |
| Total Energy | -1914.846888 |
| Entropy | 3.311387D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1914.845944 |
| Standard InChI Key | InChIKey=CDORXAYHIURWSP-ZWKOTPCHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](Cl)[C]([C]1F)C(=O)N2C[C@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C3(CC[NH2]CC3)C2 |
| SMILES | C[C@H](NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C]([CH][CH][C]([C]1F)C)Cl)CCCC(O)(C)C |
| Gibbs energy | -1914.944673 |
| Thermal correction to Energy | 0.69479 |
| Thermal correction to Enthalpy | 0.695734 |
| Thermal correction to Gibbs energy | 0.597005 |
