Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC(=O)N(CCN1C(=O)c2cccc3c2c(ccc3Cl)C1=O)c4cccc5c4cccc5 |
Molar mass | 442.10842 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 8.97261 |
Number of basis functions | 522 |
Zero Point Vibrational Energy | 0.424178 |
InChI | InChI=1/C26H19ClN2O3/c1-16(30)28(23-11-4-7-17-6-2-3-8-18(17)23)14-15-29-25(31)20-10-5-9-19-22(27)13-12-21(24(19)20)26(29)32/h2-13H,14-15H2,1H3 |
Number of occupied orbitals | 115 |
Energy at 0K | -1788.283031 |
Input SMILES | CC(=O)N(c1cccc2c1cccc2)CCN1C(=O)c2cccc3c2c(C1=O)ccc3Cl |
Number of orbitals | 522 |
Number of virtual orbitals | 407 |
Standard InChI | InChI=1S/C26H19ClN2O3/c1-16(30)28(23-11-4-7-17-6-2-3-8-18(17)23)14-15-29-25(31)20-10-5-9-19-22(27)13-12-21(24(19)20)26(29)32/h2-13H,14-15H2,1H3 |
Total Energy | -1788.258722 |
Entropy | 2.804260D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1788.257778 |
Standard InChI Key | InChIKey=WOVSFFBWBFRRJF-UHFFFAOYSA-N |
Final Isomeric SMILES | CC(=O)N(CCN1C(=O)[C]2[CH][CH][CH][C]3[C](Cl)[CH][CH][C]([C]23)C1=O)C4=CC=C[C]5C=CC=C[C]45 |
SMILES | CC(=O)N([C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CCN1C(=O)[C]2[CH][CH][CH][C]3[C]2[C]([CH][CH][C]3Cl)C1=O |
Gibbs energy | -1788.341387 |
Thermal correction to Energy | 0.448487 |
Thermal correction to Enthalpy | 0.449432 |
Thermal correction to Gibbs energy | 0.365822 |