| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)[NH2+]Cc4ccc(c(c4)OC)OCc5ccc(cc5Cl)F)C |
| Molar mass | 458.22621 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34134 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.611326 |
| InChI | InChI=1/C27H34ClFNO2/c1-25-10-19-11-26(2,15-25)17-27(12-19,16-25)30-13-18-4-7-23(24(8-18)31-3)32-14-20-5-6-21(29)9-22(20)28/h4-9,19H,10-17,30H2,1-3H3/t19-,25+,26-,27- |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1804.536291 |
| Input SMILES | COc1cc(C[NH2+]C23CC4C[C@@](C3)(C[C@@](C2)(C4)C)C)ccc1OCc1ccc(cc1Cl)F |
| Number of orbitals | 552 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C27H34ClFNO2/c1-25-10-19-11-26(2,15-25)17-27(12-19,16-25)30-13-18-4-7-23(24(8-18)31-3)32-14-20-5-6-21(29)9-22(20)28/h4-9,19H,10-17,30H2,1-3H3/t19-,25+,26-,27- |
| Total Energy | -1804.508952 |
| Entropy | 3.004327D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.508007 |
| Standard InChI Key | InChIKey=DMCPMCHATQLASE-IIEILYMYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][C](F)[CH][C]2Cl)C[NH2]C34CC5C[C@@](C)(C[C@@](C)(C5)C3)C4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][C]1Cl)F)C[NH2][C@]12C[C@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C |
| Gibbs energy | -1804.597581 |
| Thermal correction to Energy | 0.638665 |
| Thermal correction to Enthalpy | 0.63961 |
| Thermal correction to Gibbs energy | 0.550036 |
