| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)[C@H](C(=O)NC2CCCCC2)N(c3ccccc3Cl)C(=O)c4c(cccc4O)O |
| Molar mass | 506.19724 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89399 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.592362 |
| InChI | InChI=1/C29H31ClN2O4/c1-18-15-16-21(19(2)17-18)27(28(35)31-20-9-4-3-5-10-20)32(23-12-7-6-11-22(23)30)29(36)26-24(33)13-8-14-25(26)34/h6-8,11-17,20,27,33-34H,3-5,9-10H2,1-2H3,(H,31,35)/t27-/m1/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1983.520919 |
| Input SMILES | O=C([C@H](N(C(=O)c1c(O)cccc1O)c1ccccc1Cl)c1ccc(cc1C)C)NC1CCCCC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H31ClN2O4/c1-18-15-16-21(19(2)17-18)27(28(35)31-20-9-4-3-5-10-20)32(23-12-7-6-11-22(23)30)29(36)26-24(33)13-8-14-25(26)34/h6-8,11-17,20,27,33-34H,3-5,9-10H2,1-2H3,(H,31,35)/t27-/m1/s1 |
| Total Energy | -1983.489635 |
| Entropy | 3.291531D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1983.48869 |
| Standard InChI Key | InChIKey=MQJNMRWNVRVTHB-HHHXNRCGSA-N |
| Final Isomeric SMILES | Cc1ccc([C@@H](N(C(=O)c2c(O)cccc2O)c3ccccc3Cl)C(=O)NC4CCCCC4)c(C)c1 |
| SMILES | O=C([C@H](N(C(=O)c1c(O)cccc1O)c1ccccc1Cl)c1ccc(cc1C)C)NC1CCCCC1 |
| Gibbs energy | -1983.586827 |
| Thermal correction to Energy | 0.623646 |
| Thermal correction to Enthalpy | 0.624591 |
| Thermal correction to Gibbs energy | 0.526454 |
