| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1F)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@H](C)Oc4ccc(cc4)OC)F |
| Molar mass | 502.25174 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28718 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.633995 |
| InChI | InChI=1/C27H34F2N3O4/c1-17-4-9-22(28)23(24(17)29)26(34)32-15-21(27(16-32)10-12-30-13-11-27)25(33)31-14-18(2)36-20-7-5-19(35-3)6-8-20/h4-9,18,21H,10-16,30H2,1-3H3,(H,31,33)/t18-,21+/m0/s1/f/h31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1703.094337 |
| Input SMILES | COc1ccc(cc1)O[C@H](CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(F)ccc(c1F)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H34F2N3O4/c1-17-4-9-22(28)23(24(17)29)26(34)32-15-21(27(16-32)10-12-30-13-11-27)25(33)31-14-18(2)36-20-7-5-19(35-3)6-8-20/h4-9,18,21H,10-16,30H2,1-3H3,(H,31,33)/t18-,21+/m0/s1 |
| Total Energy | -1703.061682 |
| Entropy | 3.502834D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1703.060738 |
| Standard InChI Key | InChIKey=XXYUSXVGIZLNLJ-GHTZIAJQSA-N |
| Final Isomeric SMILES | COc1ccc(O[C@@H](C)CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4c(F)ccc(C)c4F)cc1 |
| SMILES | COc1ccc(cc1)O[C@H](CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1c(F)ccc(c1F)C)C |
| Gibbs energy | -1703.165175 |
| Thermal correction to Energy | 0.66665 |
| Thermal correction to Enthalpy | 0.667594 |
| Thermal correction to Gibbs energy | 0.563157 |
