| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc4ccc(CN3CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc1ccc(Cl)cc1)cc2)CC3)cc4 |
| Molar mass | 530.12784 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91902 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.538024 |
| InChI | InChI=1/C26H29ClN2O6S/c1-34-21-6-2-19(3-7-21)18-29-16-14-26(15-17-29,25(30)28-31)36(32,33)24-12-10-23(11-13-24)35-22-8-4-20(27)5-9-22/h2-13,31-33H,14-18H2,1H3,(H,28,30)/f/h28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2414.676069 |
| Input SMILES | ONC(=O)C1(CCN(CC1)Cc1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl |
| Number of orbitals | 602 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H29ClN2O6S/c1-34-21-6-2-19(3-7-21)18-29-16-14-26(15-17-29,25(30)28-31)36(32,33)24-12-10-23(11-13-24)35-22-8-4-20(27)5-9-22/h2-13,31-33H,14-18H2,1H3,(H,28,30) |
| Total Energy | -2414.64503 |
| Entropy | 3.363475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2414.644086 |
| Standard InChI Key | InChIKey=CPAUGIJOEFHMOB-UHFFFAOYSA-N |
| Final Isomeric SMILES | COc1ccc(CN2CCC(CC2)(C(=O)NO)[S](O)(O)c3ccc(Oc4ccc(Cl)cc4)cc3)cc1 |
| SMILES | ONC(=O)C1(CCN(CC1)Cc1ccc(cc1)OC)S(c1ccc(cc1)Oc1ccc(cc1)Cl)(O)O |
| Gibbs energy | -2414.744368 |
| Thermal correction to Energy | 0.569063 |
| Thermal correction to Enthalpy | 0.570007 |
| Thermal correction to Gibbs energy | 0.469725 |
