Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@H]([C@@H](c1ccccc1)O)NCc2cc(c(c(c2)Br)OCc3ccc4c(c3)OCO4)OC |
Molar mass | 499.09943 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.48937 |
Number of basis functions | 547 |
Zero Point Vibrational Energy | 0.50622 |
InChI | InChI=1/C25H26BrNO5/c1-16(24(28)19-6-4-3-5-7-19)27-13-18-10-20(26)25(23(12-18)29-2)30-14-17-8-9-21-22(11-17)32-15-31-21/h3-12,16,24,27-28H,13-15H2,1-2H3/t16-,24+/m1/s1 |
Number of occupied orbitals | 129 |
Energy at 0K | -3959.931383 |
Input SMILES | COc1cc(CN[C@@H]([C@@H](c2ccccc2)O)C)cc(c1OCc1ccc2c(c1)OCO2)Br |
Number of orbitals | 547 |
Number of virtual orbitals | 418 |
Standard InChI | InChI=1S/C25H26BrNO5/c1-16(24(28)19-6-4-3-5-7-19)27-13-18-10-20(26)25(23(12-18)29-2)30-14-17-8-9-21-22(11-17)32-15-31-21/h3-12,16,24,27-28H,13-15H2,1-2H3/t16-,24+/m1/s1 |
Total Energy | -3959.903265 |
Entropy | 3.182257D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3959.902321 |
Standard InChI Key | InChIKey=FABRQWWLJPFHIZ-GYCJOSAFSA-N |
Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](Br)[C]1OC[C]2[CH][CH][C]3OCO[C]3[CH]2)CN[C@H](C)[C@H](O)[C]4[CH][CH][CH][CH][CH]4 |
SMILES | CO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH][CH][C]2[C]([CH]1)OCO2)Br)CN[C@@H]([C@@H]([C]1[CH][CH][CH][CH][CH]1)O)C |
Gibbs energy | -3959.9972 |
Thermal correction to Energy | 0.534338 |
Thermal correction to Enthalpy | 0.535283 |
Thermal correction to Gibbs energy | 0.440404 |