Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCCCN1C(=O)c2c(c(=O)c3cc(c(cc3o2)C)C)[C@]14c5ccccc5N(C4=O)CC |
Molar mass | 430.18926 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.25017 |
Number of basis functions | 532 |
Zero Point Vibrational Energy | 0.508345 |
InChI | InChI=1/C26H26N2O4/c1-5-7-12-28-24(30)23-21(22(29)17-13-15(3)16(4)14-20(17)32-23)26(28)18-10-8-9-11-19(18)27(6-2)25(26)31/h8-11,13-14H,5-7,12H2,1-4H3/t26-/m0/s1 |
Number of occupied orbitals | 114 |
Energy at 0K | -1407.623699 |
Input SMILES | CCCCN1C(=O)c2c([C@]31C(=O)N(c1c3cccc1)CC)c(=O)c1c(o2)cc(c(c1)C)C |
Number of orbitals | 532 |
Number of virtual orbitals | 418 |
Standard InChI | InChI=1S/C26H26N2O4/c1-5-7-12-28-24(30)23-21(22(29)17-13-15(3)16(4)14-20(17)32-23)26(28)18-10-8-9-11-19(18)27(6-2)25(26)31/h8-11,13-14H,5-7,12H2,1-4H3/t26-/m0/s1 |
Total Energy | -1407.596008 |
Entropy | 2.953211D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1407.595064 |
Standard InChI Key | InChIKey=BDBMLALWGGFGDL-SANMLTNESA-N |
Final Isomeric SMILES | CCCCN1C(=O)C2=C(C(=O)[C]3[CH][C](C)[C](C)[CH][C]3O2)[C@]14[C]5[CH][CH][CH][CH][C]5N(CC)C4=O |
SMILES | CCCCN1C(=O)C2=C([C@]31C(=O)N([C]1[C]3[CH][CH][CH][CH]1)CC)C(=O)[C]1[C]([CH][C]([C]([CH]1)C)C)O2 |
Gibbs energy | -1407.683114 |
Thermal correction to Energy | 0.536036 |
Thermal correction to Enthalpy | 0.53698 |
Thermal correction to Gibbs energy | 0.44893 |